Do Molecular Fingerprints Identify Diverse Active Drugs in Large-Scale Virtual Screening? (No)

• Autors principals: Vishwesh Venkatraman (Autor), Jeremiah Gaiser (Autor), Daphne Demekas (Autor), Amitava Roy (Autor), Rui Xiong (Autor), Travis J. Wheeler (Autor)
• Format: Llibre
• Publicat: MDPI AG, 2024-07-01T00:00:00Z.
• Matèries: article
• Accés en línia: Connect to this object online.

Computational approaches for small-molecule drug discovery now regularly scale to the consideration of libraries containing billions of candidate small molecules. One promising approach to increased the speed of evaluating billion-molecule libraries is to develop succinct representations of each mol...