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

• Κύριοι συγγραφείς: Vishwesh Venkatraman (Συγγραφέας), Jeremiah Gaiser (Συγγραφέας), Daphne Demekas (Συγγραφέας), Amitava Roy (Συγγραφέας), Rui Xiong (Συγγραφέας), Travis J. Wheeler (Συγγραφέας)
• Μορφή: Βιβλίο
• Έκδοση: MDPI AG, 2024-07-01T00:00:00Z.
• Θέματα: article
• Διαθέσιμο Online: 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...