Christoph Gorgulla

This paper presents an evolutionary algorithm framework combining generative AI and virtual screening to efficiently explore large chemical spaces and identify novel drug candidates.

The paper evaluates computational hit-finding methods for targeting the WDR domain of LRRK2, a Parkinson's disease protein, finding that diverse strategies yielded weakly potent compounds.

This paper introduces a computational pipeline for identifying SARS-CoV-2 nsp14 inhibitors using virtual screening, identifying seven candidates including NSC620333 and SS148, with experimental validation of binding affinity and structural insights.

AdaptiveFlow enables large-scale virtual screening of 69 billion molecules to discover validated FSP1 inhibitors, improving efficiency and scalability in drug discovery.

This paper identifies a non-enzymatic HDAC inhibitor with anti-tumor and anti-psychedelic effects, showing reduced gene modulation compared to enzymatic inhibitors.

The paper reports cryo-EM structures of a GPCR-G protein complex in lipid nanodiscs, revealing structural insights into G protein activation without stabilizing agents.