Oncological drug discovery: AI meets structure-based computational research

• Published in: Drug discovery today Vol. 27; no. 6; pp. 1661 - 1670
• Main Authors: Gorostiola González, Marina, Janssen, Antonius P.A., IJzerman, Adriaan P., Heitman, Laura H., van Westen, Gerard J.P.
• Format: Journal Article
• Language: English
• Published: England Elsevier Ltd 01.06.2022
• Subjects: Artificial intelligence; Cancer; Hallmarks of cancer; Machine learning; Structure-based drug design; Structure-based drug design; AI; TCGA; DHODH; SB; FEP; Hallmarks of cancer; RF; QSAR; Machine learning; MD; Artificial intelligence; VS; Cancer; ML

•AI approaches integrated with structure-based methods are used in all aspects of oncological drug discovery.•The level of integration is variable, with few truly integrated methods being used.•Virtual screening is themost common use case scenario and shows real benefits.•Data availability and compu...