Cobdock: an accurate and practical machine learning-based consensus blind docking method.

ABSTRACT: Probing the surface of proteins to predict the binding site and binding affinity for a given small molecule is a critical but challenging task in drug discovery. Blind docking addresses this issue by performing docking on binding regions randomly sampled from the entire protein surface. However, compared with local docking, blind docking is less accurate and reliable because the docking space is too largetly sampled. Cavity detection-guided blind docking methods improved the accuracy by using cavity detection (also known as binding site detection) tools to guide the docking procedure. However, it is worth noting that the performance of these methods heavily relies on the quality of the cavity detection tool. This constraint, namely the dependence on a single cavity detection tool, signific

SUBMITTER: Ugurlu SY 

PROVIDER: S-EPMC10785400 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature