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Advancing Drug Discovery via Artificial Intelligence. 2019

H C Stephen Chan, and Hanbin Shan, and Thamani Dahoun, and Horst Vogel, and Shuguang Yuan
Research Center for Computer-Aided Drug Discovery, Shenzhen Institutes of Advanced Technology, Chinese Academy of Sciences, Shenzhen 518055, China; AlphaMol Science Ltd, CH-4123 Allschwil, Switzerland.

Drug discovery and development are among the most important translational science activities that contribute to human health and wellbeing. However, the development of a new drug is a very complex, expensive, and long process which typically costs 2.6 billion USD and takes 12 years on average. How to decrease the costs and speed up new drug discovery has become a challenging and urgent question in industry. Artificial intelligence (AI) combined with new experimental technologies is expected to make the hunt for new pharmaceuticals quicker, cheaper, and more effective. We discuss here emerging applications of AI to improve the drug discovery process.

UI MeSH Term Description Entries
D010600 Pharmacology The study of the origin, nature, properties, and actions of drugs and their effects on living organisms. Pharmacologies
D004364 Pharmaceutical Preparations Drugs intended for human or veterinary use, presented in their finished dosage form. Included here are materials used in the preparation and/or formulation of the finished dosage form. Drug,Drugs,Pharmaceutical,Pharmaceutical Preparation,Pharmaceutical Product,Pharmaceutic Preparations,Pharmaceutical Products,Pharmaceuticals,Preparations, Pharmaceutical,Preparation, Pharmaceutical,Preparations, Pharmaceutic,Product, Pharmaceutical,Products, Pharmaceutical
D006801 Humans Members of the species Homo sapiens. Homo sapiens,Man (Taxonomy),Human,Man, Modern,Modern Man
D000818 Animals Unicellular or multicellular, heterotrophic organisms, that have sensation and the power of voluntary movement. Under the older five kingdom paradigm, Animalia was one of the kingdoms. Under the modern three domain model, Animalia represents one of the many groups in the domain EUKARYOTA. Animal,Metazoa,Animalia
D001185 Artificial Intelligence Theory and development of COMPUTER SYSTEMS which perform tasks that normally require human intelligence. Such tasks may include speech recognition, LEARNING; VISUAL PERCEPTION; MATHEMATICAL COMPUTING; reasoning, PROBLEM SOLVING, DECISION-MAKING, and translation of language. AI (Artificial Intelligence),Computer Reasoning,Computer Vision Systems,Knowledge Acquisition (Computer),Knowledge Representation (Computer),Machine Intelligence,Computational Intelligence,Acquisition, Knowledge (Computer),Computer Vision System,Intelligence, Artificial,Intelligence, Computational,Intelligence, Machine,Knowledge Representations (Computer),Reasoning, Computer,Representation, Knowledge (Computer),System, Computer Vision,Systems, Computer Vision,Vision System, Computer,Vision Systems, Computer
D055808 Drug Discovery The process of finding chemicals for potential therapeutic use. Drug Prospecting,Discovery, Drug,Prospecting, Drug
D057170 Translational Research, Biomedical The endeavour to traverse a specific step of the translation process of turning an observation in the laboratory, clinic, or community into an intervention that will improve the health of individuals and the public. (from Nat Rev Drug Discov. 2018 July ; 17(7): 455–456.) Translational Medical Research,Translational Research,Translational Research, Medical,Biomedical Translational Research,Medical Research, Translational,Medical Translational Research,Research, Biomedical Translational,Research, Medical Translational,Research, Translational,Research, Translational Medical
D021281 Quantitative Structure-Activity Relationship A quantitative prediction of the biological, ecotoxicological or pharmaceutical activity of a molecule. It is based upon structure and activity information gathered from a series of similar compounds. Structure Activity Relationship, Quantitative,3D-QSAR,QSAR,QSPR Modeling,Quantitative Structure Property Relationship,3D QSAR,3D-QSARs,Modeling, QSPR,Quantitative Structure Activity Relationship,Quantitative Structure-Activity Relationships,Relationship, Quantitative Structure-Activity,Relationships, Quantitative Structure-Activity,Structure-Activity Relationship, Quantitative,Structure-Activity Relationships, Quantitative

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