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Molecular Docking and Structure-Based Drug Design Strategies

Laboratório de Química Medicinal e Computacional, Centro de Pesquisa e Inovação em Biodiversidade e Fármacos, Instituto de Física de São Carlos, Universidade de São Paulo, Av. João Dagnone 1100, São Carlos-SP 13563-120, Brazil
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Academic Editor: Rino Ragno
Molecules 2015, 20(7), 13384-13421; https://doi.org/10.3390/molecules200713384
Received: 13 May 2015 / Revised: 14 July 2015 / Accepted: 20 July 2015 / Published: 22 July 2015
(This article belongs to the Special Issue Molecular Docking in Drug Design)
Pharmaceutical research has successfully incorporated a wealth of molecular modeling methods, within a variety of drug discovery programs, to study complex biological and chemical systems. The integration of computational and experimental strategies has been of great value in the identification and development of novel promising compounds. Broadly used in modern drug design, molecular docking methods explore the ligand conformations adopted within the binding sites of macromolecular targets. This approach also estimates the ligand-receptor binding free energy by evaluating critical phenomena involved in the intermolecular recognition process. Today, as a variety of docking algorithms are available, an understanding of the advantages and limitations of each method is of fundamental importance in the development of effective strategies and the generation of relevant results. The purpose of this review is to examine current molecular docking strategies used in drug discovery and medicinal chemistry, exploring the advances in the field and the role played by the integration of structure- and ligand-based methods. View Full-Text
Keywords: molecular modeling; drug discovery; molecular target; molecular interaction; pharmacophore; virtual screening; SBDD; SBVS molecular modeling; drug discovery; molecular target; molecular interaction; pharmacophore; virtual screening; SBDD; SBVS
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MDPI and ACS Style

Ferreira, L.G.; Dos Santos, R.N.; Oliva, G.; Andricopulo, A.D. Molecular Docking and Structure-Based Drug Design Strategies. Molecules 2015, 20, 13384-13421.

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