2 papers
q-bio.QM2025
Ultra-large library screening with an evolutionary algorithm in Rosetta (REvoLd)
Paul Eisenhuth, Fabian Liessmann, Rocco Moretti +1
Ultra-large make-on-demand compound libraries now contain billions of readily available compounds. This represents a golden opportunity for in-silico drug discovery. One challenge,…
cs.LG2024
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
Yunchao Liu, Ha Dong, Xin Wang +8
While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best b…