Portal de Periódicos da CAPES

Artigo Produção Nacional Revisado por pares

BIBTEX RIS

Web‐4D‐QSAR: A web‐based application to generate 4D‐QSAR descriptors

2018; Wiley; Volume: 39; Issue: 15 Linguagem: Inglês

10.1002/jcc.25166

1096-987X

João Paulo Ataíde Martins, Marco Antônio Rougeth de Oliveira, Mário Sérgio Oliveira de Queiroz,

Metabolomics and Mass Spectrometry Studies

A web‐based application is developed to generate 4D‐QSAR descriptors using the LQTA‐QSAR methodology, based on molecular dynamics (MD) trajectories and topology information retrieved from the GROMACS package. The LQTAGrid module calculates the intermolecular interaction energies at each grid point, considering probes and all aligned conformations resulting from MD simulations. These interaction energies are the independent variables or descriptors employed in a QSAR analysis. A friendly front end web interface, built using the Django framework and Python programming language, integrates all steps of the LQTA‐QSAR methodology in a way that is transparent to the user, and in the backend, GROMACS and LQTAGrid are executed to generate 4D‐QSAR descriptors to be used later in the process of QSAR model building. © 2018 Wiley Periodicals, Inc.