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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
semanticscholar +1 more source
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
Molecular Docking to Flexible Targets
2014It 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 ...
Rommie E. Amaro +4 more
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Parallelization of Molecular Docking: A Review
Current Topics in Medicinal Chemistry, 2018Molecular docking, as one of the widely used virtual screening methods, aims to predict the binding-conformations of small molecule ligands to the appropriate target binding site. Because of the computational complexity and the arrival of the big data era, molecular docking requests High- Performance Computing (HPC) to improve its performance and ...
Dong Dong +3 more
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2016
The current chapter introduces different aspects of molecular docking technique in order to give an overview to the readers about the topics which will be dealt with throughout this volume. Like many other fields of science, molecular docking studies has experienced a lagging period of slow and steady increase in terms of acquiring attention of ...
Maryam Hamzeh-Mivehroud +2 more
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The current chapter introduces different aspects of molecular docking technique in order to give an overview to the readers about the topics which will be dealt with throughout this volume. Like many other fields of science, molecular docking studies has experienced a lagging period of slow and steady increase in terms of acquiring attention of ...
Maryam Hamzeh-Mivehroud +2 more
openaire +1 more source
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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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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NMR‐Assisted Molecular Docking Methodologies
Molecular Informatics, 2015AbstractNuclear magnetic resonance (NMR) spectroscopy and molecular docking are regularly being employed as helpful tools of drug discovery research. Molecular docking is an extremely rapid method to evaluate possible binders from a large chemical library in a fast and cheap manner.
STURLESE, MATTIA +2 more
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Molecular docking using surface complementarity
Proteins: Structure, Function, and Bioinformatics, 1996A 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.
Vladimir Sobolev +3 more
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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
Rafaela Salgado Ferreira +2 more
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Swarm intelligence for molecular docking
International Journal of Modelling, Identification and Control, 2013Molecular docking plays an important role in the quest for potential drug candidates, which is an extremely complex high-dimensional optimisation problem. Swarm intelligence comes from swarming behaviours of groups of organisms, which can form a powerful collective intelligence to solve complex problems through the interaction mechanism among ...
Mingli Li +3 more
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