DDT - Drug Discovery Tool: a fast and intuitive graphics user interface for docking and molecular dynamics analysis.

ABSTRACT:

Motivation

The ligand/protein binding interaction is typically investigated by docking and molecular dynamics (MD) simulations. In particular, docking-based virtual screening (VS) is used to select the best ligands from database of thousands of compounds, while MD calculations assess the energy stability of the ligand/protein binding complexes. Considering the broad use of these techniques, it is of great demand to have one single software that allows a combined and fast analysis of VS and MD results. With this in mind, we have developed the Drug Discovery Tool (DDT) that is an intuitive graphics user interface able to provide structural data and physico-chemical information on the ligand/protein interaction.

Results

DDT is designed as a plugin for the Visual Molecular Dynam

SUBMITTER: Aureli S 

PROVIDER: S-EPMC9887484 | biostudies-literature | 2019 Dec

REPOSITORIES: biostudies-literature