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The Art and Science of Molecular Docking.
Annual Review of BiochemistryMolecular docking has become an essential part of a structural biologist's and medicinal chemist's toolkits. Given a chemical compound and the three-dimensional structure of a molecular target-for example, a protein-docking methods fit the compound into ...
Joseph M. Paggi +2 more
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Pharmacological Reviews, 2021
G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human genome and are important therapeutic targets. During the last decade, the number of atomic-resolution structures of GPCRs has increased rapidly, providing
F. Ballante +4 more
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G protein–coupled receptors (GPCRs) constitute the largest family of membrane proteins in the human genome and are important therapeutic targets. During the last decade, the number of atomic-resolution structures of GPCRs has increased rapidly, providing
F. Ballante +4 more
semanticscholar +1 more source
A Review on Molecular Docking As an Interpretative Tool for Molecular Targets in Disease Management
Assay and drug development technologiesOne of the most often utilized methods for drug discovery is molecular docking. With docking, one may discover new therapeutically relevant molecules by targeting the molecule and predicting the target–ligand interactions as well as different ...
Divya Sahu +6 more
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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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International journal of pharmaceutical research and allied sciences
Molecular docking serves as a crucial computational tool in the realm of drug discovery and development, aimed at understanding the interactions between small molecules and target proteins.
Mahendra Kumar Sahu +3 more
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Molecular docking serves as a crucial computational tool in the realm of drug discovery and development, aimed at understanding the interactions between small molecules and target proteins.
Mahendra Kumar Sahu +3 more
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Lead discovery using molecular docking
Current Opinion in Chemical Biology, 2002As 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 +3 more
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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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Bharathi Sundaram, Sumeer Ahmed
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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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Molecular docking towards drug discovery
Journal of Molecular Recognition, 1996Fueled 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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Using molecular docking and molecular dynamics to investigate protein-ligand interactions
, 2021Molecular docking and molecular dynamics (MD) are powerful tools used to investigate protein-ligand interactions.
Connor J. Morris, Dennis Della Corte
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