Nature Reviews Drug Discovery
Volume 19 Issue 5, May 2020
https://www.nature.com/nrd/volumes/19/issues/5

Perspective | 04 December 2019
Rethinking drug design in the artificial intelligence era
Artificial intelligence (AI) tools are increasingly being applied in drug discovery. This article presents the views of a group of international experts on the ‘grand challenges’ in small-molecule drug discovery with AI, including obtaining appropriate data sets, generating new hypotheses, optimizing in a multi-objective manner, reducing cycle times and changing the research culture.
Petra Schneider, W. Patrick Walters[…] & Gisbert Schneider