Bridging Structure- and Ligand-Based Virtual Screening through Fragmented Interaction Fingerprint.

ABSTRACT: Ligand-based virtual screening (LBVS) and structure-based virtual screening (SBVS), and their combinations, are frequently conducted in modern drug discovery campaigns. As a form of combination, an amalgamation of methods from ligand- and structure-based information, termed hybrid VS approaches, has been extensively investigated such as using interaction fingerprints (IFPs) in combination with machine learning (ML) models. This approach has the potential to prioritize active compounds in terms of protein-ligand binding and ligand structural characteristics, which is assumed to be difficult using either one of the approaches. Herein, we present an IFP, named the fragmented interaction fingerprint (FIFI), for hybrid VS approaches. FIFI is constructed from the extended connectivity fingerprin

SUBMITTER: Syahdi RR 

PROVIDER: S-EPMC11411525 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature