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

• Main Authors: Vishwesh Venkatraman (Author), Jeremiah Gaiser (Author), Daphne Demekas (Author), Amitava Roy (Author), Rui Xiong (Author), Travis J. Wheeler (Author)
• Format: Book
• Published: MDPI AG, 2024-07-01T00:00:00Z.
• Subjects: article
• Online Access: 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...