title: Active-learning strategies in computer-assisted drug discovery.
abstract: High-throughput compound screening is time and resource consuming, and considerable effort is invested into screening compound libraries, profiling, and selecting the most promising candidates for further testing. Active-learning methods assist the selection process by focusing on areas of chemical space that have the greatest chance of success while considering structural novelty. The core feature of these algorithms is their ability to adapt the structure-activity landscapes through feedback. Instead of full-deck screening, only focused subsets of compounds are tested, and the experimental readout is used to refine molecule selection for subsequent screening cycles. Once implemented, these techniques have the potential to reduce costs and save precious materials. Here, we provide a comprehensive overview of the various computational active-learning approaches and outline their potential for drug discovery.
authors.affiliation: Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland.
authors.forename: Daniel
authors.initials: D
authors.lastname: Reker
authors.affiliation: Swiss Federal Institute of Technology (ETH), Department of Chemistry and Applied Biosciences, Vladimir-Prelog-Weg 4, 8093 Zürich, Switzerland. Electronic address: gisbert.schneider@pharma.ethz.ch.
authors.forename: Gisbert
authors.initials: G
authors.lastname: Schneider
mesh_terms: D000465:Algorithms; D000818:Animals; D019295:Computational Biology; D017076:Computer-Aided Design; D062126:Databases, Chemical; D062313:Databases, Pharmaceutical; D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D015394:Molecular Structure; D058990:Molecular Targeted Therapy; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D013329:Structure-Activity Relationship; D000069553:Supervised Machine Learning
chemical_list: D004364:Pharmaceutical Preparations