Evolutionary exploration of drug-like chemical space utilizing generative AI and virtual screening
Christopher Secker, Philipp F. Secker, Fatih Yergöz, M. Oezguer Celik, Surahit Chewle, Maria Phuong Nga Le, Mustafa Masoud, Steffen Christgau, Marcus Weber, Christoph Gorgulla, AkshatKumar Nigam, Robert Pollice, Christof Schütte, Konstantin Fackeldey
This paper presents an evolutionary algorithm framework combining generative AI and virtual screening to efficiently explore large chemical spaces and identify novel drug candidates.
bioRxiv · Mar 30, 2026 · PreprintBioinformatics