Do molecular fingerprints identify diverse active drugs in large-scale virtual screening? (no)
V. Venkatraman, A. Roy, D. Demekas, J. Gaiser, R. Xiong, T. Wheeler
This study evaluates the effectiveness of molecular fingerprints in identifying active drugs during virtual screening and finds they lack discriminative power between active and inactive molecules.
bioRxiv · Sep 20, 2022Pharmacology & Toxicology