Results 251 to 260 of about 391,445 (298)

Molecular Recognition and Docking Algorithms

Annual Review of Biophysics and Biomolecular Structure, 2003
▪ Abstract  Molecular docking is an invaluable tool in modern drug discovery. This review focuses on methodological developments relevant to the field of molecular docking. The forces important in molecular recognition are reviewed and followed by a discussion of how different scoring functions account for these forces.
Natasja, Brooijmans, Irwin D, Kuntz
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Lead discovery using molecular docking

Current Opinion in Chemical Biology, 2002
As the structures of more and more proteins and nucleic acids become available, molecular docking is increasingly considered for lead discovery. Recent studies consider the hit-rate enhancement of docking screens and the accuracy of docking structure predictions. As more structures are determined experimentally, docking against homology-modeled targets
Brian K, Shoichet, Susan L, McGovern, Binqing, Wei, John J, Irwin   +3 more
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Molecular Docking

Molecular docking is a bioinformatics tool involving various interactions between the lead (ligand) and hit (biological target) molecule and forms adduct. Based upon the binding properties of the hit and lead molecule, the 3D structure of the complex is predicted.
Bharathi Sundaram, Sumeer Ahmed
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Integrating Molecular Docking and Molecular Dynamics Simulations

2019
Computational 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, Rafaela S, Ferreira, Ernesto R, Caffarena   +2 more
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Molecular docking towards drug discovery

Journal of Molecular Recognition, 1996
Fueled by advances in molecular structure determination, tools for structure-based drug design are proliferating rapidly. Lead discovery through searching of ligand databases with molecular docking techniques represents an attractive alternative to high-throughout random screening.
D A, Gschwend, A C, Good, I D, Kuntz
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Molecular docking using surface complementarity

Proteins: Structure, Function, and Genetics, 1996
A method is described to dock a ligand into a binding site in a protein on the basis of the complementarity of the intermolecular atomic contacts. Docking is performed by maximization of a complementarity function that is dependent on atomic contact surface area and the chemical properties of the contacting atoms.
V, Sobolev, R C, Wade, G, Vriend, M, Edelman   +3 more
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Molecular Docking to Flexible Targets

2014
It is widely accepted that protein receptors exist as an ensemble of conformations in solution. How best to incorporate receptor flexibility into virtual screening protocols used for drug discovery remains a significant challenge. Here, stepwise methodologies are described to generate and select relevant protein conformations for virtual screening in ...
Jesper, Sørensen, Özlem, Demir, Robert V, Swift, Victoria A, Feher, Rommie E, Amaro   +4 more
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Molecular Docking Simulations with ArgusLab

2019
Molecular 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, Walter Filgueira, de Azevedo   +1 more
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Molecular Docking - An Overview

2023
Abstract Molecular docking has become an increasingly important tool for drug discovery. In this review, we present a brief introduction of the available molecular docking methods, and their development and applications in drug discovery. Molecular docking has been widely employed as a fast and inexpensive technique in the past decades, both in ...
Narender Boggula, Sruthi Katta Mahaboobi, Subhash Megavath, Jayanti Mukherjee, Rama Rao Tadikonda   +4 more
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Molecular Docking ZINC DB

2020
Amarrage moléculaire pour découvrir des molécules naturelles contre la COVID ...
Sweta Singh, Héctor Flórez
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