Navigating Chemical Space by Interfacing Generative Artificial Intelligence and Molecular Docking

• DOI: 10.1021/acs.jcim.1c00746
• Publication Date: 2021-10-11T15:02:50Z
• Authors: Ziqiao Xu; Orrette R. Wauchope; Aaron T. Frank
• Keywords: Chemical space; DOCK; Interfacing; Docking (animal)

Here, we report the implementation and application of a simple, structure-aware framework to generate target-specific screening libraries. Our approach combines advances in generative artificial intelligence (AI) with conventional molecular docking explore chemical space conditioned on unique physicochemical properties active site biomolecular target. As demonstration, used our framework, which refer as sample-and-dock, construct focused libraries for cyclin-dependent kinase type-2 (CDK2) main protease (Mpro) SARS-CoV-2 virus. We envision that sample-and-dock could be theoretical maps specific given target so provide information about its recognition characteristics.