Machine learning in chemoinformatics and drug discovery

• Published in: Drug discovery today Vol. 23; no. 8; pp. 1538 - 1546
• Main Authors: Lo, Yu-Chen, Rensi, Stefano E., Torng, Wen, Altman, Russ B.
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01.08.2018
• Subjects: Animals; Diffusion of Innovation; Drug Discovery - methods; High-Throughput Screening Assays; Humans; Informatics; Machine Learning; Molecular Structure; Pattern Recognition, Automated; Pharmaceutical Preparations - chemistry; Quantitative Structure-Activity Relationship

•Chemical graph theory and descriptors in drug discovery.•Chemical fingerprint and similarity analysis.•Machine learning models for virtual screening.•Future challenges and direction in machine-learning-based drug discovery. Chemoinformatics is an established discipline focusing on extracting, proce...