Molecular Architect (MolAr): A Structure Based Virtual Screening software

Vol. 1, 2019 - 109000
Poster only
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Abstract

Structure Based Virtual Screening (SBVS) allows the identification of new hits in large compound libraries based on the structure of molecular target. In general, it is necessary to combine several free software to perform the whole SBVS process. Consequently, the human intervention in this process can cause errors due data manipulation. Thus, we developed Molecular Architect (MolAr), which is a tool designed for SBVS experiments. MolAr is able to carry out the entire SBVS process, from protein preparation (homology modeling, protonation and evaluation), ligand refinement using PM7 semi-empirical method and to carry out SBVS through Autodock Vina, Dock 6 and automatic consensus between docking methods. As a result, MolAr uses several free software with simple and intuitive interfaces decreasing the human intervention. In addition, several molecular targets can be used performing virtual High Throughput Screening (vHTS) experiments.

Institutions
  • 1 Universidade Federal de São João del Rei MG / Centro Federal de Educação Tecnológica de Minas Gerais
  • 2 Universidade Federal de São João del Rei MG
Track
  • 1. Strategies in Drug Design
Keywords
computer drug design
Docking
Autodock Vina
Dock 6
Modeller