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New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication, such as lower risk and less investment. Clinical drugs have confirmed bioactivities, clear mechanisms and high safety that are suitable for drug repurposing.

MCE owns a unique collection of 2,660 clinical compounds that refer to various research areas including anti-cancer, anti-infection, anti-inflammation, nervous disease. Those compounds are of detailed information on clinical development status, research area, targets, etc.

New drug development is a time-consuming and high-cost process. Drug repurposing (also called drug repositioning, reprofiling or re‑tasking) offers various advantages over developing an entirely new drug for a given indication, such as lower risk and less investment. Clinical drugs have confirmed bioactivities, clear mechanisms and high safety that are suitable for drug repurposing.

MCE owns a unique collection of 3,365 clinical compounds that refer to various research areas including anti-cancer, anti-infection, anti-inflammation, nervous disease. Those compounds are of detailed information on clinical development status, research area, targets, etc. Clinical Compound Library Plus, with powerful screening capability, further complements Clinical Compound Library (HY-L026) by adding some compounds with low solubility or solution stability (Part B) to this library. All those supplementary are supplied in powder form.

Antibody inhibitors are compounds with the same activity as the original therapeutic antibodies, which can be used as positive controls for drug efficacy evaluation and other studies. Antibody inhibitors can also assist in verifying the functional activity of the target protein. These antibody inhibitors are active in vivo and can achieve certain physiological functions by blocking or neutralizing target proteins, such as CD20, HER2, EGFR, VEGFR, TNF-α, etc. In drug screening, antibody inhibitor-based screening can be carried out to identify active compounds targeting target proteins and target diseases.

MCE can provide 1,129 antibody inhibitors that can be used for drug development in cancer, immunity, infection and other hot research areas.

RNA is crucial for the regulation of numerous cellular processes and functions. With the in-depth study of disease mechanisms, processes such as RNA expression, splicing, translation, and stability regulation have become new targets for disease intervention. RNA has provided new therapeutic modalities for metabolic diseases, genetic disorders, and cancer patients, resulting in several innovative drugs.

MCE R&D team collected small molecules targeting RNA from the PDB, R-BIND, ROBIN, and internal database as the positive dataset, and non-targeting RNA small molecules from ROBIN as the negative dataset. Based on the GeminiMol pre-trained model, we encoded the molecules and calculated over 1700 molecular descriptors using Mordred as inputs for the model. Subsequently, we employed 13 deep learning models to learn from the data. All of which yielded good training results, with AUROCs greater than 0.75. Ultimately, we selected the Finetune model to screen HY-L901P, which exhibited the best classification performance, achieving an AUROC of 0.82 and a prediction accuracy of 0.76. We then applied filtering based on StaR rules (with at least two of the following properties: cLogP ≥ 1.5, Molar Refractivity ≥ 4, Relative Polar Surface Area ≤ 0.3) to obtain a library containing approximately 5,000 small molecule compounds targeting RNA. This library serves as a valuable tool for screening small molecules that interact with RNA.

An infection occurs when another organism enters a person’s body and causes disease. The organisms that cause infections are very diverse and can include things like viruses, bacteria, fungi, and parasites. The immune system is an effective barrier against infectious agents.

MCE provides a unique collection of 3,466 anti-infective compounds with anti-bacterial, anti-viral, anti-fungal and anti-parasite activities that can be used for drug screening and other research in anti-microbial area.

The composition of endogenous metabolite compounds is affected by the upstream influence of the proteome and genome as well as environmental factors, lifestyle factors, medication, and underlying disease. Therefore, metabolites have been described as proximal reporters of disease because their abundances in biological specimens are often directly related to pathogenic mechanisms. In more recent years, metabolomics approach has been adopted or suggested to be used in various research areas including drug discovery, neurosciences, agriculture, food and nutrition, and environmental sciences.

MCE owns a unique collection of 883 human endogenous metabolites, all of which are derived from human issues. This library is a powerful tool for metabonomics research and metabolism-related drug discovery.

Miao medicine is an important part of Chinese medicine, which carries the profound cultural heritage and rich life wisdom of the Hmongb people. Miao people live in a concentrated community in the mountainous area of the southwest border of China, which has a unique natural environment. Complex and diverse geology, lush natural vegetation, rich animal and plant species, a large number of mineral resources which provide a wide range of species sources for miao ethnicity medicine. On the other hand, due to the characteristics of the living environment of the Hmongb people, Miao medicine has demonstrated its unique therapeutic effect in the treatment of some endemic diseases, infectious diseases, insect, snake and beast bites, rheumatism and other diseases. With the development of modern science and technology, the research and application of seedling medicine are also deepening. Through the systematic study of the chemical composition and pharmacological action of the seedling medicine, it can provide a new idea and method for modern medicine.

MCE included 1,623 natural products from traditional miao ethnicity medicine, including animal, plant and mineral sources.

Since ancient times, promoting blood circulation for removing blood stasis (PBCRBS) has been one of the most popular research contents in the area of traditional Chinese medicine (TCM) and integrated medicine. Rhizoma, Persicae Semen, Carthami Flos, Curcumae Longae Rhizoma and so on are common TCM with PBCRBS characteristic. Studies have shown that the mechanism of action of PBCRBS TCM is to promote blood circulation (improving cardiovascular and cerebrovascular functions, physical and chemical properties of blood, platelet and coagulation system and other physiological functions) and remove blood stasis (anti-myocardial ischemia, cerebral ischemia, inhibition of platelet aggregation, anti-coagulation, anti-thrombosis, etc.). Not only that, PBCRBS TCM has anti-infection, inhibit inflammation, regulate immune function, inhibit immune response, inhibit abnormal tissue proliferation and other functions. Therefore, PBCRBS TCM has high research value in all- field disease research fields.

MCE can supply 1,000 monomer component from more than a hundred sources of PBCRBS TCM, which can be used in TCM studies, drug development and mechanism-based studies.

The occurrence of diseases is often associated with multiple targets and pathways, and the factors of disease formation are complex and diverse, so the development of more powerful drugs is needed. According to statistics, 21% of the FDA-approved drugs in 2015-2017 were multi-target compounds. Multi-target compounds refer to a drug targeting multiple disease-related targets or multiple subtypes of a target. Multi-target compounds can be applied to drug screening or targeted ligand design. Because the targets of such compounds are diverse and clear, they have the characteristics of saving time and drug cost during the mechanism research of new drug research and development. In addition, due to the diversity of drug targets, multiple strategies can be applied to pharmacological studies.

MCE supplies a unique collection of 5,283 multi-target compounds that targets two or more different targets or different subtypes of the same target. MCE Multi-Target Compound Library can be used for target protein ligand screening or drug development.

PROTACs (Proteolysis-targeting chimeras) is a class of molecules that utilize ubiquitin-proteasome system (UPS) to ubiquitinate and degrade target proteins. The PROTACs molecule consists of two ligands joined by a linker. The one-to-one interaction between PROTACs and target proteins determines the high efficiency of PROTACs, making it a potential molecule for targeted protein degradation (TPD) therapy.

MCE supplies a unique collection of 370 PROTACs that effectively degrade target proteins with more powerful screening capability. MCE PROTAC Library is a useful tool for signal pathway research, protein degradation therapy research, drug discovery and drug repurposing, etc.

Bioactive compounds are a general term for a class of substances that can cause certain biological effects in the body, which are the main source of small molecule drugs. These compounds generally penetrate cell membranes, act on specific target proteins in cells, regulate intracellular signaling pathways, and cause some changes in cell phenotype.

MCE owns a unique collection of 27,015 compounds with confirmed biological activities and clear targets. These compounds include natural products, innovative compounds, approved compounds, and clinical compounds. This library is a useful tool for signal pathway research, drug discovery and drug repurposing, etc.

Bioactive Compound Library Plus, with more powerful screening capability, further complements Bioactive Compound Library (HY-L001) by adding some compounds with low solubility or solution stability (Part B) and some novel, rare or exclusive compounds (Part C) to this library. Overall, bioactive compound library plus (HY-L001P) includes tree parts: Part A, Part B and Part C. Compounds in Part A are equal to the products in HY-L001, which can be supplied in solution or solid form. Compounds in Part B and C are only supplied in solid form.

Natural products (NPs) are a class of widely bioactive compounds that have been shown to have a variety of uses, including pharmaceutical, agricultural, industrial and other fields. Historically, natural products have played a key role in drug discovery, particularly for cancer and infectious diseases, but also in other therapeutic areas, including cardiovascular disease (e.g., statins) and multiple sclerosis (e.g., Fingolimod). Compared to traditional synthetic molecules, natural products have special structure and function, which brings advantages and challenges to the drug discovery process. Compared to synthetic compounds, natural products have higher skeleton diversity, structural complexity, and generally have higher molecular mass, more sp3 carbon atoms and oxygen atoms, more hydrogen bond acceptors and donors, and so on. Overall, natural product libraries cover a broader chemical space than typical synthetic small molecules.

MCE provides a unique collection of 4,661 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).

MCE EMA-Approved Drug Library consists of 697 EMA-approved drugs with high pharmacological diversity. All drugs in this library have been completed extensive preclinical and clinical studies and have well-characterized bioactivities, safety and bioavailability properties. MCE EMA-Approved Drug Library is a useful tool for drug repurposing which could dramatically accelerate drug development.

Bioactive compounds are a general term for a class of substances that can cause certain biological effects in the body, which are the main source of small molecule drugs. These compounds generally penetrate cell membranes, act on specific target proteins in cells, regulate intracellular signaling pathways, and cause some changes in cell phenotype.

MCE owns a unique collection of 21,776 compounds with confirmed biological activities and clear targets. These compounds include natural products, innovative compounds, approved compounds, and clinical compounds. These can also be used for signal pathway research, drug discovery and drug repurposing, etc.

Recently, significant advancements in tyrosine-targeting electrophiles have primarily occurred in the field of protein-protein interactions (PPIs), where cysteine residues are often underrepresented and novel chemistries are needed to address these interfaces. In this context, tyrosines are frequently more accessible compared to more buried binding sites. Moreover, they are commonly found at "hot spots," which are functional epitopes of PPIs, with 12.3% of the residues consisting of tyrosines. This prevalence is likely due to the hydrophobic nature of tyrosine, its ability to participate in aromatic π-interactions, and its capacity for hydrogen bonding. Beyond PPIs, some progress has also been made in covalent tyrosine targeting in other areas where more commonly addressed side chains are lacking. Even though tyrosine has a slightly lower pKa value compared to the protonated lysine side chain (approximately 10 vs. 10.5 for the unprotected amino acid side chains), significantly less progress has been made in the development of tyrosine-targeted covalent ligands compared to lysine. This is likely due to the reduced flexibility of the tyrosine side chain and the greater steric hindrance of its hydroxy group, which makes it more challenging to adopt suitable reaction geometries.

Through careful selection, we constructed a structural filter containing over 110 electrophilic groups. By analyzing the electrophilic fragments selected by the structural filter, we removed any molecules with trivial or undesirable structural features. Ultimately, we obtained 124 fragment molecules which can target tyrosine residue and can be used for fragment-based covalent drug discovery.