- By:
- Smith, Micholas D; Quarles, Darryl; Demerdash, Omar N; Smith, Jeremy C
- Journal Name:
- Drug Discovery Today
- Page Number:
- 103891
- Volume:
- 103891
- Issue Number:
- 103891
- Publication Date:
- January 29, 2024
- View DOI Listing:
- https://doi.org/10.1016/j.drudis.2024.103891
Abstract
Each of the ∼20 000 proteins in the human proteome is a potential target for compounds that bind to it and modify its function. The 3D structures of most of these proteins are now available. Here, we discuss the prospects for using these structures to perform proteome-wide virtual HTS (VHTS). We compare physics-based (docking) and AI VHTS approaches, some of which are now being applied with large databases of compounds to thousands of targets. Although preliminary proteome-wide screens are now within our grasp, further methodological developments are expected to improve the accuracy of the results.
