P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure.

ABSTRACT:

Background

Ligand binding site prediction from protein structure has many applications related to elucidation of protein function and structure based drug discovery. It often represents only one step of many in complex computational drug design efforts. Although many methods have been published to date, only few of them are suitable for use in automated pipelines or for processing large datasets. These use cases require stability and speed, which disqualifies many of the recently introduced tools that are either template based or available only as web servers.

Results

We present P2Rank, a stand-alone template-free tool for prediction of ligand binding sites based on machine learning. It is based on prediction of ligandability of local chemical neighbourhoods that are centere

SUBMITTER: Krivak R 

PROVIDER: S-EPMC6091426 | biostudies-literature | 2018 Aug

REPOSITORIES: biostudies-literature