Computer-Aided Drug Design (CADD) is a method based on computational chemistry that uses computer simulations, calculations, and predictive models to analyze the interactions between drugs and biological macromolecular receptors, enabling the design and optimization of lead compounds.
At its core, CADD simulates the interactions between targets and candidate drugs, reducing the number of compounds required for experimental screening. This significantly improves both the efficiency and success rate of lead compound discovery. While the hit rate of random screening is typically only 0.01%–0.1%, CADD can rapidly screen large database (Topscience Database) to identify potentially active molecules, increasing the hit rate to 5%–20%.
AnyMol leverages both target-based and ligand-based drug design approaches to perform virtual screening on purchasable compound libraries, natural product databases, and more, generating a list of potentially active compounds for further experimental validation. For pharmaceutical companies and research institutions, we offer a one-stop early-stage drug discovery service, including virtual screening, lead optimization, target prediction, and molecular dynamics simulation. Our services cover a wide range of drug types, including small-molecule drugs, biologics, and traditional Chinese medicine-derived compounds, delivering high-quality solutions for drug discovery.
| Disease | Targets | Method | Compounds | Institution |
|---|---|---|---|---|
| Alzheimer’s Disease | β-Secretase | Virtual Screening | First identification of organic small-molecule inhibitors with micromolar (μM) activity | Shanghai Institute of Materia Medica.Chinese Academy of Sciences |
| Arrhythmia | Potassium Ion Channel | 3D-QSAR | Found a structurally novel active compound that passed animal and toxicity studies and was transferred to a pharmaceutical company | Shanghai Institute of Materia Medica.Chinese Academy of Sciences |
| Tumor | BCL-2 | Virtual Screening, Combinatorial Library Design | Discovered lead compounds that induce apoptosis and anti-tumor angiogenesis | Institute of Pharmacology, Academy of Military Medical Sciences |
| Nervous System | FKBP12 | Virtual Screening, Combinatorial Library Design | 10 compounds had higher activity than the positive control FK-506 | Institute of Pharmacology, Academy of Military Medical Sciences |
| Arthritis | Phospholipase A2 | De novo design, Virtual Screening, 3D-QSAR | Discovery of structurally novel compounds with activity comparable to positive controls | Peking University |
| Acquired Immunodeficiency Syndrome (AIDS) | HIV Protease | The anti-HIV drug Saquinavir | Roche (Welwyn, UK) | |
| Influenza | Neuraminidase | The selective antiviral drug Zanamivir | Biota (Melbourne, Australia) |