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Molecular Docking Simulations with ArgusLab
2019Molecular docking is the major computational technique employed in the early stages of computer-aided drug discovery. The availability of free software to carry out docking simulations of protein-ligand systems has allowed for an increasing number of studies using this technique. Among the available free docking programs, we discuss the use of ArgusLab
Gabriela, Bitencourt-Ferreira +1 more
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A Formal Approach to Molecular Docking
2006Drugs are small molecules designed to regulate the activity of specific biological receptors. Design new drugs is long and expensive, because modifying the behavior of a receptor may have unpredicted side effects. Two paradigms aim to speed up the drug discovery process: molecular docking estimates if two molecules can bind, to predict unwanted ...
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Integrating Molecular Docking and Molecular Dynamics Simulations
2019Computational methods, applied at the early stages of the drug design process, use current technology to provide valuable insights into the understanding of chemical systems in a virtual manner, complementing experimental analysis. Molecular docking is an in silico method employed to foresee binding modes of small compounds or macromolecules in contact
Lucianna H S, Santos +2 more
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An Evolutionary Approach for Molecular Docking
2003We have developed an evolutionary approach for the flexible docking that is now an important component of a rational drug design. This automatic docking tool, referred to as the GEMDOCK (Generic Evolutionary Method for DOCKing molecules), combines both global and local search strategies search mechanisms.
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Using molecular docking and molecular dynamics to investigate protein-ligand interactions
Modern Physics Letters B, 2021Connor J Morris, Dennis Della Corte
exaly
Machine-learning methods for ligand–protein molecular docking
Drug Discovery Today, 2022Kevin Crampon +2 more
exaly
Simulating molecular docking with haptics. [PDF]
, 2015 Intermolecular binding underlies various metabolic and regulatory processes of the cell, and the therapeutic and pharmacological properties of drugs. Molecular docking systems model and simulate these interactions in silico and allow the study of the binding process.
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