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Web‐4D‐QSAR: A web‐based application to generate 4D‐QSAR descriptors
Author(s) -
Ataide Martins João Paulo,
Rougeth de Oliveira Marco Antônio,
Oliveira de Queiroz Mário Sérgio
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25166
Subject(s) - quantitative structure–activity relationship , python (programming language) , computer science , molecular descriptor , data mining , machine learning , programming language
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.