FRAGSITE: A Fragment-Based Approach for Virtual Ligand Screening.

ABSTRACT: To reduce time and cost, virtual ligand screening (VLS) often precedes experimental ligand screening in modern drug discovery. Traditionally, high-resolution structure-based docking approaches rely on experimental structures, while ligand-based approaches need known binders to the target protein and only explore their nearby chemical space. In contrast, our structure-based FINDSITE^comb2.0 approach takes advantage of predicted, low-resolution structures and information from ligands that bind distantly related proteins whose binding sites are similar to the target protein. Using a boosted tree regression machine learning framework, we significantly improved FINDSITE^comb2.0 by integrating ligand fragment scores as encoded by molecular fingerprints with the global ligand

SUBMITTER: Zhou H 

PROVIDER: S-EPMC8243409 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature