High throughput screening (HTS)

Natural products are characterized by enormous scaffold diversity and structural complexity, because of which, natural products do show a wide range of biological activities. Medicinal plants have been the major source of medicines over many centuries. About a quarter of all Food and Drug Administration (FDA) and/or the European Medical Agency (EMA) approved drugs are plant based, with well-known drugs such as Paclitaxel and Aspirin having been isolated from plants.

MCE provides a unique collection of 3,002 plant-sourced natural products. MCE Plant-Sourced Natural Product Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Natural product have great diversity and structural complexity of scaffolds. And the number of their drugs represents a large number of sources of new pharmacological entities, so natural products are of great significance in drug discovery. The Dictionary of Natural Products (DNP) shows that natural products mainly come from plants, animals and microorganisms, and animal sources are the second important source of natural products. Animal derived natural products exist to varying degrees in almost all forms of animals, generally secondary metabolite extracted from organisms.

MCE provides a unique collection of 978 animal-sourced natural products. MCE Animal-Sourced Natural Product Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Terpenoids, also known as isoprenoids, are the most numerous and structurally diverse natural products found in many plants. Terpenoids are divided into monoterpenes, sesquiterpenes, diterpenes, sesterpenes, and triterpenes depending on its carbon units. Several studies, in vitro, preclinical, and clinical have confirmed that this class of compounds displays a wide array of very important pharmacological properties in the fight against cancer, malaria, inflammation, and a variety of infectious diseases. Naturally occurring terpenoids provide new opportunities to discover new drugs with minimum side effects.

MCE designs a unique collection of 694 terpenoid compounds that all come from natural products. MCE Terpenoids Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Oxidative stress is an imbalance of free radicals and antioxidants in the body, which can lead to cell and tissue damage. Oxidative stress can be responsible for the induction of several diseases, both chronic and degenerative, as well as speeding up body aging process and cause acute pathologies. Antioxidants are a class of compounds able to counteract oxidative stress and mitigate its effects on individuals’ health, gained enormous attention from the biomedical research community. Antioxidants have long been substantial and amenable therapeutic arsenals for multifarious diseases such as AD and cancer.

MCE Antioxidant Compound Library contains 1,967 compounds that act as antioxidants for high throughput screening (HTS) and high content screening (HCS). This library is a useful tool for discovery new antioxidants and oxidative stress research.

Alkaloids are a large and complex group of cyclic compounds that contain N. About 2,000 different alkaloids have been isolated. Important alkaloids include morphine, strychnine, atropine, colchicine, ephedrine, quinine, and nicotine. Alkaloids are useful as diet ingredients, supplements, and pharmaceuticals, in medicine and in other applications in human life. They showed anti-inflammatory, anticancer, analgesics, local anesthetic and pain relief, neuropharmacologic, antimicrobial, antifungal, and many other activities. Alkaloids are also important compounds in organic synthesis for searching new semisynthetic and synthetic compounds with possibly better biological activity than parent compounds.

MCE designs a unique collection of 565 alkaloids that all come from natural products. MCE Alkaloids Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Natural products are small molecules produced naturally by any organism including primary and secondary metabolites. Natural sources may lead to basic research on potential bioactive components for commercial development as lead compounds in drug discovery.

Nature has been a source of medicinal agents for thousands of years, and an impressive number of modern drugs have been isolated from natural sources, many based on their use in traditional medicine. With the development of new molecular targets, there is an increasing demand for novel molecular diversity for screening. Natural products will play a crucial role in meeting this demand through the continued investigation of world’s bio-diversity, much of which remains unexplored.

MCE provides a unique collection of 4,951 natural compounds that contain Saccharides and Glycosides, Phenylpropanoids, Quinones, Flavonoids, Terpenoids and Glycosides, Steroids, Alkaloid, Phenols, Acids and Aldehydes. Natural Product Library is a useful tool for drug discovery that can be used for high throughput screening (HTS) and high content screening (HCS).

Lipids are a diverse and ubiquitous group of compounds which have many key biological functions, such as acting as structural components of cell membranes, serving as energy storage sources and participating in signaling pathways. Several studies suggest that bioactive lipids have effects on the treatment of some mental illnesses and metabolic syndrome. For example, DHA and EPA are important for monoaminergic neurotransmission, brain development and synaptic functioning, and are also correlated with a reduced risk of cancer and cardiovascular disease in clinical and animal studies.

MCE supplies a unique collection of 1,317 lipid and lipid derivative related compounds including triglycerides, phospholipids, sphingolipids, steroids and their structural analogues or derivatives. MCE lipid compound library can be used for research in bioactive lipids, and high throughput screening (HTS) and high content screening (HCS).

Heterocyclic compounds are cyclic organic compounds which contain at least one hetero atom, the most common heteroatoms are nitrogen, oxygen ,and sulfur. Heterocycles are common in biology, featuring a wide range of structures from enzyme co-factors to amino acids and proteins. On the one hand, heterocycles are common structural units in approved drugs and in medicinal chemistry targets in the drug discovery process. In addition, heterocycles have been found as a key structure in medical chemistry and also they are frequently found in large percent of biomolecules such as vitamins, natural products ,and biologically active compounds including antifungal, anti-inflammatory, antibacterial, antioxidant, antiallergic, anti-HIV, antidiabetic, anticancer activity.

MCE offers a unique collection of 6,291 heterocyclic compounds which can be used for drug discovery for high throughput screening (HTS) and high content screening (HCS). MCE heterocyclic compound library is critical for drug discovery and development.

A diverse compound library with favorable ADMET properties (Absorption, Distribution, Metabolism, Excretion, and Toxicity) is crucial in drug discovery. Early evaluation of ADMET properties allows for the exclusion of molecules with unfavorable profiles at the initial stages, thereby reducing the risk of late-stage development failures, lowering R&D costs, and accelerating optimization of lead compounds. Based on predictions from ADMET-related AI algorithms, the compounds in this library are predicted to exhibit favorable oral bioavailability (F > 30%), reasonable plasma protein binding (PPB < 98%), minimized CYP3A4 inhibition potential (inhibition probability < 50%, CYP3A4 is the most critical drug-metabolizing enzyme in the cytochrome P450 family) , low toxicity profiles, with 140 potentially toxic substructures pre-identified and excluded via substructure searching to eliminate compounds containing hazardous fragments. The diversity library enables broad applicability in high-throughput screening (HTS) and high-content screening (HCS).

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE 10K Natural Product-like Compound Library consists of 10,000 natural product-like compounds. Each compound has scaffold of natural products or Tanimoto coefficient >0.6 with natural products. The natural-likeness scoring of these compounds is >-2. What’s more, compounds in the library are drug-like and readily available for re-supply, making it a powerful tool for new drug research and development. It can be widely applied in high-throughput screening (HTS) and high-content screening (HCS).

Natural products are an attractive source with varied structures that exhibit potent biological activities, and desirable pharmacological profiles. The core scaffold of a natural product can also provide a biologically validated framework upon which to display diverse functional groups. Inspired by bioactive natural products, natural product-like compounds, occupying the same chemical space, are ideally suited to explore and to facilitate understanding of biological pathways.

MCE 5K Natural Product-like Compound Library consists of 5,000 natural product-like compounds. Each compound has scaffold of natural products or Tanimoto coefficient >0.6 with natural products. The natural-likeness scoring of these compounds is >-2. What’s more, compounds in the library are drug-like and readily available for re-supply, making it a powerful tool for new drug research and development. It can be widely applied in high-throughput screening (HTS) and high-content screening (HCS).

Macrocycles, molecules containing 12-membered or larger rings, are receiving increased attention in small-molecule drug discovery. The reasons are several, including providing access to novel chemical space, challenging new protein targets, showing favorable ADME- and PK-properties. Macrocycles have demonstrated repeated success when addressing targets that have proved to be highly challenging for standard small-molecule drug discovery, especially in modulating macromolecular processes such as protein–protein interactions (PPI). Otherwise, the size and complexity of macrocyclic compounds make possible to ensure numerous and spatially distributed binding interactions, thereby increasing both binding affinity and selectivity.

MCE offers a unique collection of 420 macrocyclic compounds which can be used for drug discovery for high throughput screening (HTS) and high content screening (HCS). MCE Macrocyclic Compound Library is a useful tool for discovering new drugs, especially for “undruggable” targets and protein–protein interactions.

From the discovery of traditional Chinese medicine to modern antibiotics, natural products have played an important role in the drug development process. A review of all FDA-approved drugs shows that natural products and natural product-like compounds account for more than one-third of all approved drugs. Nearly half of that came from mammals, a quarter from microbes, and a quarter from plants. Over time, the proportion of microbial natural products and natural product derivatives in approved drugs has increased. Natural products have natural advantages in drug development and can be used as lead compounds in drug discovery for drug identification and mechanism research.

MCE provides a unique collection of 5,654 natural compounds and natural product-like compounds that contain saccharides and glycosides, phenylpropanoids, quinones, flavonoids, terpenoids and glycosides, steroids, alkaloid, phenols, acids and aldehydes. Natural product and natural product-like compounds library is a useful tool for drug discovery that can be used for high-throughput screening (HTS) and high-content screening (HCS).

Oceans cover more than 70% of the Earth’s surface and host a huge species diversity. Marine organisms are considered the most recent source of bioactive natural products after terrestrial plants and nonmarine microorganisms. Marine biological sources are taxonomically diverse and include sponges, tunicates, corals, mollusks, fungi, and sediment-derived bacteria.

Marine organisms can produce a plethora of small molecules with novel chemical structures and potent biological properties, being a rich source for the discovery of pharmacologically active compounds, already with several marine-derived agents approved as drugs. Ziconotide, a peptide originally discovered in a tropical cone snail, was the first marine-derived compound to be approved in the United States in December 2004 for the treatment of pain. Then, in October 2007, Trabectedin became the first marine anticancer drug to be approved in the European Union.

MCE offers a unique collection of 62 marine-sourced natural products which can be used for drug discovery for high throughput screening (HTS) and high content screening (HCS). MCE marine-sourced natural product library is an important source for drug discovery and development.

Nucleoside and nucleotide analogues are synthetic, chemically modified compounds that have been developed to mimic their physiological counterparts in order to exploit cellular metabolism and subsequently be incorporated into DNA and RNA to inhibit cellular division and viral replication. In addition to their incorporation into nucleic acids, nucleoside and nucleotide analogues can interact with and inhibit essential enzymes such as human and viral polymerases (that is, DNA-dependent DNA polymerases, RNA-dependent DNA polymerases or RNA-dependent RNA polymerases), kinases, ribonucleotide reductase, DNA methyltransferases, purine and pyrimidine nucleoside phosphorylase and thymidylate synthase. These actions of nucleoside and nucleotide analogues have potential therapeutic benefits — for example, in the inhibition of cancer cell growth, the inhibition of viral replication as well as other indications.

MCE offers a unique collection of 589 nucleotide compounds including nucleotide, nucleoside and their structural analogues. MCE Nucleotide Compound Library is a useful tool to discover anti-cancer and antiviral drugs for high throughput screening (HTS) and high content screening (HCS).

Nuclear factor-κB (NF-κB)/Rel proteins include NF-κB2 p52/p100, NF-κB1 p50/p105, c-Rel, RelA/p65, and RelB. These proteins function as dimeric transcription factors that regulate the expression of genes and influence a broad range of biological processes including innate and adaptive immunity, inflammation, stress responses, B-cell development, and lymphoid organogenesis. NF-κB plays a key role in regulating the immune response to infection. In addition, activation of the NF-κB pathway is involved in the pathogenesis of chronic inflammatory diseases, such as asthma, rheumatoid arthritis, and inflammatory bowel disease. Incorrect regulation of NF-κB has been linked to cancer, inflammatory and autoimmune diseases, septic shock, viral infection, and improper immune development.

MCE owns a unique collection of 1,380 small molecule compounds that can be used in the research of NF-κB signaling pathway or high throughput screening (HTS) related drug discovery.

Most of molecules enter or leave cells mainly via membrane transport proteins, which play important roles in several cellular functions, including cell metabolism, ion homeostasis, signal transduction, the recognition process in the immune system, energy transduction, etc. There are three major types of transport proteins, ATP-powered pumps, channel proteins and transporters. Transport proteins such as channels and transporters play important roles in the maintenance of intracellular homeostasis, and mutations in these transport protein genes have been identified in the pathogenesis of a number of hereditary diseases. In the central nervous system, ion channels have been linked to, but not limited to, many diseases such asataxias, paralyses, epilepsies, and deafness. This indicates the roles of ion channels in the initiation and coordination of movement, sensory perception, and encoding and processing of information. Ion channels are a major class of drug targets in drug development.

MCE designs a unique collection of 1,915 smal-molecule modulators that can be used for the research of Ion Channel and Membrane Transporter or high throughput screening (HTS) related drug discovery.

Animal drug (also veterinary drug) refers to a drug intended for use in the diagnosis, cure, mitigation, treatment, or prevention of disease in animals. Animal Drugs @ FDA is a searchable online database that includes most FDA-approved and conditionally approved animal drugs. The major classes of veterinary drugs include antibiotics, anthelmintics, coccidiostats, nonsteroidal anti-inflammatory drugs, sedatives, corticosteroids, beta-agonists, and anabolic hormones.

MCE has collected 163 FDA-approved veterinary drug compounds for use in scientific research.

Boronic acid and boronic ester represent a relatively novel and promising chemical structure in drug design. Boronic acid exists in an sp²-hybridized state, possessing an empty p-orbital that can act as a Lewis acid to accept lone pairs from heteroatoms (O, N, or S). This Lewis acidity enables it to form reversible covalent bonds with amino acid residues such as lysine, serine, threonine, and histidine. Currently, five FDA-approved drugs containing boronic acid or boronic ester predominantly involve such covalent binding mechanisms in their interactions with target proteins. Furthermore, boronic acid can serve as a bioisostere for carboxylic acids, phosphates, and phenolic groups, utilized to improve pharmacokinetic properties and enhance drug efficacy.

To date, five boron-containing drugs have been approved by the FDA. The unique properties of boronic acids and boronic esters confer significant potential in drug design, with applications spanning cancer therapy (e.g., multiple myeloma), anti-infectives (e.g., fungal infections, tuberculosis), anti-inflammatory treatments (e.g., atopic dermatitis), antibacterial agents (e.g., carbapenem-resistant bacterial infections), and Reactive Oxygen Species (ROS)-responsive prodrugs, among others. The MCE Boronic Acid/Boronic Ester Fragment Library, which contains over 1600 compounds, serves as a valuable tool for the development of boron-containing drugs.

Biotoxins, also referred to as natural toxins, are chemical substances produced by plants, animals, or microorganisms that exert toxic effects on other living organisms. Due to unique biological activities, biotoxins have been widely applied in molecular biology, physiology, pharmacology, and the clinical diagnosis and treatment of various human diseases, becoming an important source of natural drug development. Biotoxins can specifically bind to and interfere with intracellular signaling molecules or receptors, thereby altering cellular signaling processes. Leveraging this characteristic, biotoxins can be used to study the regulatory mechanisms of cellular signaling pathways. For example, neurotoxins such as snake venom peptides can be used to investigate the functional regulation of neurotransmitter receptors and ion channels. Additionally, biotoxins have demonstrated significant potential in drug development across various fields, including neurological diseases, cardiovascular diseases, anticoagulation, and anti-cancer therapies. With advancements in high throughput screening, structural optimization, and antibody-toxin conjugation technologies, numerous biotoxins or their structural analogs have been successfully brought to market, such as Ziconotide, Captopril, Bivalirudin, and Eptifibatide.

MCE offers 84 types of biotoxins, including neurotoxins, cardiotoxins, mycotoxins, and more.

Antimicrobial Peptides (AMPs), also known as antimicrobial peptides or antibiotic peptides, are a class of polypeptides encoded by specific genes in various biological cells and induced by external stimuli. They exhibit broad-spectrum bioactivity against bacteria, fungi, viruses, protozoa, and even tumor cells. AMPs serve as crucial effector molecules in the host's innate immune system.Due to their wide antimicrobial spectrum, low toxicity to normal cells of higher animals, high safety profile, low tendency to induce resistance, and additional benefits such as immune enhancement and antioxidant effects, antimicrobial peptides hold significant promise in new drug development.

MCE offers 49 types of antimicrobial peptides, which can be applied in high-throughput screening for research in anti-infection therapies, immunotherapy, anticancer drug development, and agricultural disease control.

MCE Novel Bioactive Compound Library consists of 3,074 bioactive compounds with validated bioactivities tested by cell-based assays or biochemical assays. All compounds in this library are structurally novel and bioactivity diverse which makes it easier to discover new lead compounds. MCE Novel Bioactive Compound Library, as a supplement of MCE bioactive compound library (HY-L001), is a useful tool to screen new lead compounds.

Cyclic peptides are polypeptide chains taking cyclic ring structure, which exhibit diverse biological activities, such as antibacterial activity, immunosuppressive activity and anti-tumor activity. Cyclic peptides, with the features of good binding affinity, target selectivity and low toxicity, show great success as therapeutics. Multiple cyclic peptides are currently in clinical use, for examples, gramicidin and tyrocidine with bactericidal activity, cyclosporin A with immunosuppressive activity, and vancomycin with antibacterial activity. Furthermore, cyclic peptides usually have the sufficient size and a balanced conformational flexibility/rigidity for binding to flat protein-protein interaction (PPI) interfaces, which have potential to develop PPI drugs.

MCE offers a unique collection of 90 cyclic peptides, all of which have good bioactivities. MCE Cyclic Peptide Library is a powerful tool for drug discovery and PPI inhibitor screening.

Polysaccharides are long chains of carbohydrate molecules, consisting of multiple smaller monosaccharides. Polysaccharides are found mainly in natural sources such as plants, microorganisms, algae and animals. Polysaccharides have a large number of active functional groups, different chemical compositions and different molecular weight ranges, which determines their diversity in nature and structure. Also in the field of medical research, polysaccharides act as a class of functional compounds and thus play a role. For example, nanocarrier construction, immunomodulation and vaccine development, new strategies for antitumor therapy, tissue regeneration engineering applications and disease diagnosis. With the advancement of glycomics and synthetic biotechnology, human beings are moving from “knowing polysaccharides” to “designing polysaccharides”, which will provide innovative solutions for materials science, precision medicine and sustainable development.

MCE offers 70 polysaccharides that can be used in biomedical studies.

Metabolic abnormalities lead to dysfunction of metabolic pathways and the accumulation or lack of metabolites, which are recognized hallmarks of the disease. The metabolite signature is closely related to the disease phenotype and is very useful for predicting the diagnosis and prognosis of the disease as well as monitoring treatment. Metabolites can be used as disease markers for diagnostic therapy. As the classic model of disease experiment in vivo, mice metabolites also play a role in disease diagnosis and mechanism research.

MCE provides 331 mouse metabolites that can be used in disease research.

With the progress of modern cancer therapy, the life of cancer patients has been extended. However, after initial treatment and recovery, the development of secondary tumors often leads to cancer recurrence. Cancer stem cells are a small number of cells that tumor growth and reproduction depend on.

Cancer stem cells have strong self-renewal ability, which is the direct cause of tumor occurrence. In addition, cancer stem cells also have the ability to differentiate into different cell types, playing a crucial role in tumor metastasis and development. Chemotherapy and radiotherapy induced DNA damage and apoptosis are common cancer treatments. However, cancer stem cells can effectively protect cancer cells from apoptosis by activating DNA repair ability. Cancer stem cells are regarded as the key "seed" of tumor occurrence, development, metastasis and recurrence. Since its first discovery in leukemia in 1994, cancer stem cells have been considered a promising therapeutic target for cancer treatment.

MCE supplies a unique collection of 2,970 compounds targeting key proteins in cancer stem cells. MCE Cancer Stem Cells Compound Library is a useful tool for cancer stem cells related research and anti-cancer drug development.

Peptides are a group of biologically active substances that are involved in various cellular functions of organisms. Peptides are often used in functional analysis, vaccine research and especially in the field of drug research and development. At present, more than 80 peptide drugs have reached the market for a wide range of diseases, including diabetes, cancer, osteoporosis, multiple sclerosis, HIV infection and chronic pain.

MedChemExpress (MCE) offers a comprehensive collection of 2,136 peptides, including bioactive peptides, amino acid derivatives, and blocking peptides. MCE Peptide Library can be used for peptide library screening, peptide drug discovery, vaccine development, target verification, structural activity research, etc.

Targeted Protein Degradation (TPD) is a novel and promising approach to drug development. It shows great potential for targeting proteins traditionally considered "undruggable" due to the lack of enzymatic function and absence of binding sites by tagging them for degradation or recruiting natural degradation mechanisms.

Molecular glues are a type of small-molecule degraders that primarily induce novel interactions between E3 ubiquitin ligases and target proteins, forming ternary complexes that lead to protein ubiquitination and subsequent proteasomal degradation. Compared with PROTACs, molecular glues generally have lower molecular weights, higher cell permeability, and better drug-like properties. Additionally, the design of molecular glues is relatively simple, without the requirements for complex linkers and ligand optimization. As a result, molecular glues have gradually emerged as a promising therapeutic approach for various diseases.

Multiple types of molecular glues have been reported previously. Analysis of co-crystal complex structures reveals that CRBN-related molecular glues are more versatile. Therefore, MCE researchers select active molecules related to these targets as probes for artificial intelligence (AI) screening.Subsequently, molecular docking technology was used to verify whether the screened molecules retained the key pharmacophore features. Ultimately, we obtained 320 molecular glue analogs, and these compounds serve as powerful tools for the research of molecular glues.

A drug metabolite is a byproduct of the body breaking down, or “metabolizing” a drug into a different substance. Most drugs undergo chemical alteration by various bodily systems as a way to create compounds that are more easily excreted from the body. Drugs can be metabolized by oxidation, reduction, hydrolysis, hydration, conjugation, condensation, or isomerization. Drug metabolism can produce metabolites with physicochemical and pharmacological properties that differ substantially from those of the parent drug, and consequently have important implications for both drug safety and efficacy.

MCE offers a unique collection of 324 drug metabolites which is a useful tool for drug safety and efficacy study and drug repurposing.

The lack of availability of appropriate medicines for children is an extensive and urgent problem. A variety of obstacles hinder children's drug development, including the limited commercial interest, lack of suitable infrastructure and competence for conducting paediatric clinical trials, difficulties in trial design, ethical worries and many others. Because of these factors, unlicensed and off-label prescribing is very common in children which may lead to safety concern.

MCE offers a unique collection of 694 Pediatric medicines, all of which have been approved or studied in clinical trials for children diseases. MCE children’s drug library is a useful tool for drug repurposing to discover new children’s indications.

Chemical probes are simply reagents with high potency, selectivity and cell-permeability which play important roles in both fundamental and applied biological research. In their most common application, chemical probes can establish the tractability of a specific target. They are used to interrogate the relationship between a target and its phenotype (biological tractability) as well as an ability to modulate that phenotype using a small molecule. Otherwise, chemical probes also have had a major impact in enabling and accelerating discoveries along the path to pioneer medicines. They have helped to improve the understanding of targets and pathways and have created opportunities for proprietary drug discovery efforts to an extent that would not have been possible otherwise.

MCE provides a unique collection of 282 chemical probes with high potency (at least 100 nM potency), selectivity (at least 10-fold selectivity against any other target) and cell-permeability (at least 10 μM potency). MCE Chemical probe library is a useful tool for target identification and mechanism research.

Food additives are substances added to food to maintain or improve its safety, freshness, taste, texture, or appearance. All food additives used in food undergo a safety assessment, which includes rigorous testing, before they are approved, so all food additives are generally recognized as safe substances.

MCE supplies 429 approved food additives which are safe substances and can be used for drug discovery and other research.

Withdrawal or delisting drugs refer to drugs that are recalled or discontinued from the market due to low efficiency, serious side effects, financial and regulatory problems and other reasons. Once the drug is withdrawn from the market, it will cause heavy losses to the original research company that invested a lot of time, finance and other costs to develop the drug.

Adverse drug reaction (ADR) is the main reason for drug withdrawal from the market. ADR refers to the unexpected effects caused by the reasons such as the target-directed interaction during the treatment. However, studying the mechanism of these ADRs may just be a breakthrough in finding new indications. For example, thalidomide, the protagonist of the drug damage event that caused numerous "seal babies" deformed infants, was found to be due to the degradation of a transcription factor - SALL4 after delisting, which made thalidomide have a new clinical application. In 1998, it was approved by FDA for the treatment of leprosy nodular erythema, and in 2006, it was approved for the treatment of multiple myeloma. ADR study of delisted drugs can not only avoid the loss of drug development in advance but also bring hope to new indications.

MCE has sorted out 228 drug compounds withdrawn from the market through FDA, EMA and other authoritative platforms. Each compound has withdrawal records in at least one country/market. It is a useful tool for conducting research on drug side effects or drug toxicity mechanisms and discovering new indications of drugs.

Copper is an important co-factor of all biological enzymes, but if the concentration exceeds the threshold of maintaining the homeostasis mechanism, copper will lead to cytotoxicity. This death mechanism has been named "Cuproptosis".

The mechanism of cuproptosis distinct from all other known mechanisms of regulated cell death, including apoptosis, pyroptosis, necroptosis, and ferroptosis.

Copper combine with the lipoylated components of the tricarboxylic acid cycle (TCA), leading to lipoylated protein aggregation and subsequent loss of iron-sulfur cluster proteins, ultimately resulting in protein toxicity stress and cell death. Studies have shown that the necessary factors for cuproptosis include the presence of glutathione, mitochondrial metabolism of galactose and pyruvate, and glutamine metabolism.

Targeted regulation of cuproptosis is a potential choice to treat cancer, rheumatoid arthritis, and other diseases. For example, up-regulation of LIPT1 may inhibit the occurrence and development of tumors by destroying TCA in mitochondria and then inducing cuproptosis.

MCE supplies a unique collection of 316 cuproptosis-related compounds, all of which act on the targets or signaling pathways related to cuproptosis and may have in inhibitory or activated effect on cuproptosis. MCE Cuproptosis Library is a useful tool for drug research related to cancer, rheumatoid arthritis, and other diseases.

Tuberculosis (TB), usually caused by bacteria (Mycobacterium tuberculosis), is an infectious disease that mainly affects the lungs. According to the statistics of the World Health Organization (WHO), 10 million people suffer from tuberculosis every year, and 1.5 million people die of tuberculosis every year, which makes tuberculosis the number one killer of infectious diseases.

Tuberculosis can be cured through the standard 6-month course of treatment of four kinds of antibiotics. Common drugs include rifampicin and isoniazid. In some cases, TB bacteria do not respond to standard drugs, that is, patients with drug-resistant tuberculosis. The treatment of drug-resistant tuberculosis takes longer and is more complex. In the face of the resurgence of tuberculosis in the world and the rapid emergence of multi drug resistant tuberculosis, it is very important to develop new anti-tuberculosis drugs or new clinical treatment schemes for existing anti mycobacterium drugs.

MCE supplies a unique collection of 134 compounds with clear anti-tuberculosis activity. MCE Anti-tuberculosis Compound Library is a useful tool for anti-tuberculosis related research and anti-tuberculosis drug development

Neuropeptides are small proteins produced and released by neurons through the regulation of secretory pathways, expressed in neurons and have transmitter or co-transmitter functions, and are used as nerve substrates. Neuropeptides are by far the largest and most diverse signaling molecules in the brain and have been implicated in the development of diseases and drugs. Neuropeptides are involved in inflammatory and immune diseases and have an impact on epithelial, vascular, and connective tissue cells proliferation and tissue repair. Studies have shown that neuropeptides are particularly important when the nervous system is challenged, such as stress, injury, or substance abuse. Substance P is a neuropeptide that acts as a neurotransmitter and neuromodulator in the central nervous system and is currently in clinical research and has been shown to be involved in inflammatory processes and pain.

MCE can provide 111 neuropeptides that can be used for scientific research.

Liposomes are spherical or multilayered spherical vesicles formed by the self-assembly of diacyl chain phospholipids (lipid bilayers) in aqueous solutions, which can be made from natural or synthetic phospholipids and exhibit good biocompatibility and low toxicity. They can serve as delivery carriers for various bioactive substances (such as drugs, proteins, nucleic acids, etc.) and are widely used in biomedical and chemical research. The main advantages of liposomes include 1) Protective effect: Their bilayer structure can protect encapsulated molecules from enzymatic degradation, oxidation, and other influences, extending stability and activity; 2) Active targeting: Surface modifications enable active targeting, enhancing the concentration of drugs or molecules in specific tissues or cells; 3) Customizability: The composition and structure of liposomes can be adjusted according to needs, such as altering phospholipid types or adding targeting ligands. These properties make liposomes highly valuable in developing novel drug delivery systems, serving as nucleic acid carriers for gene transfection, studying cellular uptake mechanisms and drug release kinetics, as well as developing functional food additives to improve the bioavailability of nutritional components.

MCE contains 138 liposome compounds, which is a good tool for lipidomic-related studies.

Mitochondrial autophagy refers to the selective encapsulation and degradation of damaged mitochondria by cells through the autophagy mechanism, thereby maintaining mitochondrial and cellular homeostasis. The concept of mitochondrial autophagy has received extensive attention since it was proposed. Current studies have shown that the mechanisms of mitochondrial autophagy can generally be divided into two categories: Ubiquitin-dependent pathways and Ub-independent pathways. In addition, mitochondrial autophagy is a research hotspot related to the pathogenesis of neurodegenerative diseases, cardiovascular diseases, cancer, metabolic diseases and other clinical diseases. Therefore, high-throughput screening based on mitochondrial autophagy can effectively screen out compounds that are closely related to the occurrence of diseases and analyze their mechanisms.

MCE can provide a library of 422 mitophagy compounds, which can be used for drug development and mechanism research in cancer, immunity, infection and other hot research fields.

Increasing research have shown that Traditional Chinese Medicine (TCM) possess antiviral activities against various viral strains, such as herpes simplex virus, influenza virus, hepatitis B and C viruses, and SARS-CoV. To date, dozens of Chinese herbs and hundreds of natural TCM ingredients have been reported to exhibit good antiviral activities. Active components from TCM are one of the important sources for antiviral drugs discovery.

MCE designs a unique collection of 180 active compounds of antiviral Chinese Herbal Medicines. MCE Antiviral Traditional Chinese Medicine Active Compound Library is a useful tool for discovery antiviral drugs from TCM.

Depression is a serious global affective disorder and one of the most common neurological diseases whose clinical manifestations are low mood, loss of interest, anhedonia, loss of energy, and fatigue, people with major depressive disorder (MDD) can even have suicidal thoughts and behaviors.

Currently available antidepressants have significant limitations, including a long time lag for a therapeutic response (weeks to months) and low response rates. This is particularly problematic for a disease with a high suicide rate. Therefore, the development of new antidepressant drugs is particularly urgent.

MCE offers a unique collection of 2,469 compounds with antidepressant activities or targeting the unique targets of depression. MCE Antidepressant Compound Library is a useful tool for exploring the mechanism of depression and discovering new drugs for depression.

Protein protein interactions (PPI) have pivotal roles in life processes. The studies showed that aberrant PPI are associated with various diseases, including cancer, infectious diseases, and neurodegenerative diseases. The classic drug targets are usually enzymes, ion channels, or receptors, the PPI indicate new potential therapeutic targets. Therefore, targeting PPI is a new direction in treating diseases and an essential strategy for the development of new drugs.

However, the design of modulators targeting PPI still faces tremendous challenges, such the difficult PPI interfaces for the drug design, lack of ligands reference, lack of guidance rules for the PPI modulators development and high-resolution PPI proteins structures.

With the development of high-throughput technology, high-throughput screening is also gradually used for the identification of PPI inhibitors, but the compound library used for conventional target screening is not very effective in screening PPI inhibitors. To improve screening efficiency, MCE carefully selected 698 PPI inhibitors and mainly targeting MDM2-p53, Keap1-Nrf2, PD-1/PD-L1, Myc-Max, etc. MCE Protein-protein Interaction Inhibitor Library is a useful tool for PPI drug discovery and related research.

With the aging population and increasing competitive pressures, neurodegenerative diseases of the central nervous system (CNS) have become a serious medical challenge in modern society, including Parkinson's disease, Alzheimer's disease, brain tumors, and multiple sclerosis. However, the success rate of CNS drug development remains remarkably low, primarily due to the blood-brain barrier (BBB). The blood-brain barrier (BBB) is a semipermeable barrier structure that surrounds the microvasculature of the CNS. In capillaries, the wedged endothelial cells are tightly packed and wedge-shaped, lining the interior of the vessels to form extensive tight junctions. Along with a range of receptors, transporters, efflux pumps, and other cellular components, this barrier regulates the entry and exit of molecules between the bloodstream and the brain. The intact BBB blocks the passage of most blood-borne substances into the brain, preventing nearly 100% of large-molecule drugs and over 98% of small-molecule drugs from entering. Compared to non-CNS drugs, physicochemical properties such as hydrogen bonds, lipophilicity, and molecular weight significantly influence a compound's ability to cross the BBB. Using artificial intelligence (AI) algorithms to predict BBB permeability, a predicted value greater than 0.75 indicates that the compound has strong potential to cross the BBB, providing a promising starting point for CNS drug discovery.

Pesticide is a single substance or mixture that can be used to prevent, mitigate, iminate pests or as a plant conditioner, defoliant or desiccant. In recent years, scientists have proposed the concept of "Molecules to Ecosystems", bringing the concept of molecular biology to understand the impact of pesticides, degradation and relationship with the environment or organisms. MCE integrates effective compounds approved as pesticides by agencies such as the Environmental Protection Agency (EPA) and some insecticidal compounds with potential for agricultural applications.

MCE can provide a library of 312 pesticide compounds that are tool compounds for relevant research.

Vitamins are a category of trace organic compounds essential for maintaining normal physiological functions in living organisms. They are classified into fat-soluble and water-soluble vitamins. Fat-soluble vitamins play a role in maintaining vision, bone health, reproductive functions, and blood coagulation. Water-soluble vitamins are involved in energy metabolism, nervous system function, and cellular repair processes. Most vitamins cannot be synthesized by the organism and must be obtained through diet. In recent years, vitamins and their derivatives have become increasingly important in the field of drug development due to their extensive physiological activities. Additionally, vitamins and their derivatives can be used to construct research platforms for vitamin metabolism, which helps to delve into the metabolic pathways and dynamic changes of vitamins within the body and aids in identifying new biomarkers for certain diseases.

MCE included 133 vitamins and their derivatives, including Vitamin A, Vitamin B, Vitamin D, etc., which is a good tool for studying vitamin metabolism.

Chemotherapy is one of the most common treatments for cancer. It can be used alone for some types of cancer or in combination with other treatments such as radiation or surgery. Chemotherapy drugs usually target cells at different phases of the cell cycle and inhibit tumor proliferation and avoid cancer cell invasion and metastasis. It is a cancer treatment method that kills cancer cells with drugs.

Chemotherapeutic agents can be classified into alkylating agents, antimetabolites, antimicrotubular agents, antibiotics, etc. according to the mechanism of action. MCE offers a unique collection of 155 chemotherapy drugs, which is a useful tool for cancer treatment research.