Machine Learning in Drug Discovery and Development Part 1: A Primer

Artificial intelligence, in particular machine learning (ML), has emerged as a key promising pillar to overcome the high failure rate in drug development. Here, we present a primer on the ML algorithms most commonly used in drug discovery and development. We also list possible data sources, describe good practices for ML model development and validation, and share a reproducible example. A companion article will summarize applications of ML in drug discovery, drug development, and postapproval phase.

Talevi A, Morales JF, Hather G, Podichetty JT, Kim S, Bloomingdale PC, Kim S, Burton J, Brown JD, Winterstein AG, Schmidt S, White JK, Conrado DJ. Machine Learning in Drug Discovery and Development Part 1: A Primer. CPT Pharmacometrics Syst Pharmacol. 2020 Mar;9(3):129-142. doi: 10.1002/psp4.12491. Epub 2020 Mar 11. PMID: 31905263; PMCID: PMC7080529.