The application of in silico drug-likeness predictions in pharmaceutical research

• Published in: Advanced drug delivery reviews Vol. 86; pp. 2 - 10
• Main Authors: Tian, Sheng, Wang, Junmei, Li, Youyong, Li, Dan, Xu, Lei, Hou, Tingjun
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier B.V 23.06.2015
• Subjects: ADMET; Biological Products; Biomedical Research; Computer Simulation; Computer-aided drug design; Drug Discovery; Drug-likeness; Humans; Machine Learning; Medicine, Chinese Traditional; Models, Biological; Molecular Structure; Pharmaceutical Preparations - chemistry; Pharmaceutical Preparations - metabolism; Pharmacokinetics; Traditional Chinese medicines; Virtual screening; Traditional Chinese medicines; Computer-aided drug design; Virtual screening; Drug-likeness; ADMET; Machine learning

The concept of drug-likeness, established from the analyses of the physiochemical properties or/and structural features of existing small organic drugs or/and drug candidates, has been widely used to filter out compounds with undesirable properties, especially poor ADMET (absorption, distribution, m...