Rapid traversal of vast chemical space using machine learning-guided docking screens

Authors: Andreas Luttens, Israel Cabeza de Vaca, Leonard Sparring, José Brea, Antón Leandro Martínez, Nour Aldin Kahlous, Dmytro S. Radchenko, Yurii S. Moroz, María Isabel Loza, Ulf Norinder, Jens Carlsson

Published: 2025-03-13

DOI: 10.1038/s43588-025-00777-x

Source: Full article

Rapid traversal of vast chemical space using machine learning-guided docking screens

Abstract