Katharina Grotsch, Anastasiia V Sadybekov, Sydney Hiller, Saheem Zaidi, Dmitry Eremin, Austen Le, Yongfeng Liu, Evan Carlton Smith, Christos Illiopoulis-Tsoutsouvas, Joice Thomas, Shubhangi Aggarwal, Julie E Pickett, Cesar Reyes, Elias Picazo, Bryan L Roth, Alexandros Makriyannis, Vsevolod Katritch, Valery V Fokin
The advent of ultra-large libraries of drug-like compounds has significantly broadened the possibilities in structure-based virtual screening, accelerating the discovery and optimization of high-quality lead chemotypes for diverse clinical targets. Compared to traditional high-throughput screening, which is constrained to libraries of approximately one million compounds, the ultra-large virtual screening approach offers substantial advantages in both cost and time efficiency. By expanding the chemical space with compounds synthesized from easily accessible and reproducible reactions and utilizing a large, diverse set of building blocks, we can enhance both the diversity and quality of the discovered lead chemotypes...
April 10, 2024: ACS Chemical Biology