Publicação: CONSTRUCAO, OTIMIZACAO E ANCORAGEM MOLECULAR DE SUBSTANCIAS BIOATIVAS EM BIOMACROMOLECULAS: UM TUTORIAL PRATICO
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Soc Brasileira Quimica
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CONSTRUCTION, OPTIMIZATION AND MOLECULAR DOCKING OF BIOACTIVE SUBSTANCES IN BIOMACROMOLECULES: A PRACTICAL TUTORIAL. In the last two decades, increasing advances in molecular biology and instrumental analysis for solving macromolecular structures have amplified the applicability of cheminformatics in drug discovery. In particular, molecular docking, an in silico structural-based method, has prospered as an efficient tool for understanding molecular interactions that drives formation of stable receptor-ligand systems. Brazil affords many research groups working hard on this subject; however, there is a lack of material in the Portuguese language, teaching how to apply molecular docking methodologies. Herein, we define and discuss a simple and low-cost workflow for molecular docking evaluation, comprising software installation (supplemental material) and how to use them for construction of small-molecules, perform docking calculations, analysis of the results and the preparation of quality figures. Given that, we have used free software and web-servers, as well as in silico tools supported by national funding agencies.
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molecular docking tutorial, Biovia DSV, MOPAC2016 , CCDC GOLD suit , PyMol
Idioma
Inglês
Como citar
Quimica Nova. Sao Paulo: Soc Brasileira Quimica, 12 p., 2021.
