DeepBindRG: a deep learning based method for estimating effective protein-ligand affinity.

ABSTRACT: Proteins interact with small molecules to modulate several important cellular functions. Many acute diseases were cured by small molecule binding in the active site of protein either by inhibition or activation. Currently, there are several docking programs to estimate the binding position and the binding orientation of protein-ligand complex. Many scoring functions were developed to estimate the binding strength and predict the effective protein-ligand binding. While the accuracy of current scoring function is limited by several aspects, the solvent effect, entropy effect, and multibody effect are largely ignored in traditional machine learning methods. In this paper, we proposed a new deep neural network-based model named DeepBindRG to predict the binding affinity of protein-ligand compl

SUBMITTER: Zhang H 

PROVIDER: S-EPMC6661145 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature