papers
Publications (3)
q-bio.BM2020
Deep Learning for Virtual Screening: Five Reasons to Use ROC Cost Functions
Vladimir Golkov, Alexander Becker, Daniel T. Plop +6
Computer-aided drug discovery is an essential component of modern drug development. Therein, deep learning has become an important tool for rapid screening of billions of molecules…
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…
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,…