CB-Dock: a web server for cavity detection-guided protein-ligand blind docking.

ABSTRACT: As the number of elucidated protein structures is rapidly increasing, the growing data call for methods to efficiently exploit the structural information for biological and pharmaceutical purposes. Given the three-dimensional (3D) structure of a protein and a ligand, predicting their binding sites and affinity are a key task for computer-aided drug discovery. To address this task, a variety of docking tools have been developed. Most of them focus on docking in the preset binding sites given by users. To automatically predict binding modes without information about binding sites, we developed a user-friendly blind docking web server, named CB-Dock, which predicts binding sites of a given protein and calculates the centers and sizes with a novel curvature-based cavity detection approach, and

SUBMITTER: Liu Y 

PROVIDER: S-EPMC7471403 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature