The role of water molecules in computational drug design.
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Charting a Path to Success in Virtual ScreeningRational approaches to improving selectivity in drug designComputational methods in drug discoveryMolecular recognition at the active site of factor Xa: cation-π interactions, stacking on planar peptide surfaces, and replacement of structural water3'-axial CH2 OH substitution on glucopyranose does not increase glycogen phosphorylase inhibitory potency. QM/MM-PBSA calculations suggest whyReplacement of water molecules in a phosphate binding site by furanoside-appended lin-benzoguanine ligands of tRNA-guanine transglycosylase (TGT)Rapid and accurate prediction and scoring of water molecules in protein binding sitesInterfacial water molecules in SH3 interactions: Getting the full picture on polyproline recognition by protein-protein interaction domains.Molecular Dynamics Simulations of apo and holo forms of Fatty Acid Binding Protein 5 and Cellular Retinoic Acid Binding Protein II Reveal Highly Mobile Protein, Retinoic Acid Ligand, and Water Molecules.Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.Structure of the ordered hydration of amino acids in proteins: analysis of crystal structures.Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.Discovery of thienoquinolone derivatives as selective and ATP non-competitive CDK5/p25 inhibitors by structure-based virtual screeningA computational approach for exploring carbohydrate recognition by lectins in innate immunityVariability in docking success rates due to dataset preparationSpatial Decomposition of Translational Water-Water Correlation Entropy in Binding Pockets.Accounting for water molecules in drug design.Revisiting ligand-induced conformational changes in proteins: essence, advancements, implications and future challenges.Molecular recognition in chemical and biological systems.Crystallization and preliminary neutron diffraction experiment of human farnesyl pyrophosphate synthase complexed with risedronate.Estimation of kinetic and thermodynamic ligand-binding parameters using computational strategies.Recent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors.Calculation of Relative Binding Free Energy in the Water-Filled Active Site of Oligopeptide-Binding Protein A.Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding Protein AmelOBP14.Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling.Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.AMMOS2: a web server for protein-ligand-water complexes refinement via molecular mechanicsStrategic targeting of multiple water-mediated interactions: a concise and rational structure-based design approach to potent and selective MMP-13 inhibitorsMolecular dynamic study of MlaC protein in Gram-negative bacteria: conformational flexibility, solvent effect and protein-phospholipid binding.Structure-based predictions of activity cliffs.WATsite: hydration site prediction program with PyMOL interface.A force field with discrete displaceable waters and desolvation entropy for hydrated ligand docking.A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.Effect of electrostatic polarization and bridging water on CDK2-ligand binding affinities calculated using a highly efficient interaction entropy method.Communication: Role of explicit water models in the helix folding/unfolding processes.Solvated protein-protein docking using Kyte-Doolittle-based water preferencesComparison of free-energy methods using a tripeptide-water model systemMAO Inhibitory Activity of 2-Arylbenzofurans versus 3-Arylcoumarins: Synthesis, in vitro Study, and Docking CalculationsCovalent docking of selected boron-based serine beta-lactamase inhibitorsStructure-Based Methods for Predicting the Sites and Products of Metabolism
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The role of water molecules in computational drug design.
description
article científic
@ca
article scientifique
@fr
articolo scientifico
@it
artigo científico
@pt
bilimsel makale
@tr
scientific article published on January 2010
@en
vedecký článok
@sk
vetenskaplig artikel
@sv
videnskabelig artikel
@da
vědecký článek
@cs
name
The role of water molecules in computational drug design.
@en
The role of water molecules in computational drug design.
@nl
type
label
The role of water molecules in computational drug design.
@en
The role of water molecules in computational drug design.
@nl
prefLabel
The role of water molecules in computational drug design.
@en
The role of water molecules in computational drug design.
@nl
P1476
The role of water molecules in computational drug design.
@en
P2093
Nico P E Vermeulen
Stephanie B A de Beer
P356
10.2174/156802610790232288
P577
2010-01-01T00:00:00Z