Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors
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The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinitiesZINC--a free database of commercially available compounds for virtual screeningProtein–Ligand Interactions: Thermodynamic Effects Associated with Increasing Nonpolar Surface AreaSpecificity of Processing -Glucosidase I Is Guided by the Substrate Conformation: CRYSTALLOGRAPHIC AND IN SILICO STUDIESProtein–ligand interactions: Probing the energetics of a putative cation–π interactionMethyl, ethyl, propyl, butyl: futile but not for water, as the correlation of structure and thermodynamic signature shows in a congeneric series of thermolysin inhibitorsIdentification of a β1/β2-specific sulfonamide proteasome ligand by crystallographic screeningThermodynamics of protein-ligand interactions as a reference for computational analysis: how to assess accuracy, reliability and relevance of experimental dataPrediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital methodFast automated placement of polar hydrogen atoms in protein-ligand complexesInhibition of catalase by tea catechins in free and cellular state: a biophysical approachDrug design for ever, from hype to hopeBenchmarking sets for molecular dockingBuilding a virtual ligand screening pipeline using free software: a surveyDecoys for dockingExhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge.Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.Application of the 4D fingerprint method with a robust scoring function for scaffold-hopping and drug repurposing strategies.Quantitative prediction of protein-protein binding affinity with a potential of mean force considering volume correction.Absolute binding free energy calculations: on the accuracy of computational scoring of protein-ligand interactionsBeyond Membrane Protein Structure: Drug Discovery, Dynamics and Difficulties.Computational methods in drug discovery.Remeasuring HEWL pK(a) values by NMR spectroscopy: methods, analysis, accuracy, and implications for theoretical pK(a) calculations.Prediction of the water content in protein binding sitesPlasticity of hydrogen bond networks regulates mechanochemistry of cell adhesion complexes.Assessing the performance of MM/PBSA and MM/GBSA methods. 4. Accuracies of MM/PBSA and MM/GBSA methodologies evaluated by various simulation protocols using PDBbind data set.Binding affinity prediction with different force fields: examination of the linear interaction energy method.An effective docking strategy for virtual screening based on multi-objective optimization algorithm.Molecular determinants of juvenile hormone action as revealed by 3D QSAR analysis in Drosophila.Trypsin-ligand binding free energy calculation with AMOEBA.Binding affinity prediction with property-encoded shape distribution signaturesPhysics-based scoring of protein-ligand interactions: explicit polarizability, quantum mechanics and free energies.Relative Binding Enthalpies from Molecular Dynamics Simulations Using a Direct Method.Label-free microfluidic characterization of temperature-dependent biomolecular interactionsBiology-oriented synthesis.Quantification of the effects of ionic strength, viscosity, and hydrophobicity on protein-ligand binding affinity.Constraining binding hot spots: NMR and molecular dynamics simulations provide a structural explanation for enthalpy-entropy compensation in SH2-ligand bindingFrom laptop to benchtop to bedside: structure-based drug design on protein targets.Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields.Higher throughput calorimetry: opportunities, approaches and challenges.
P2860
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P2860
Approaches to the description and prediction of the binding affinity of small-molecule ligands to macromolecular receptors
description
2002 nî lūn-bûn
@nan
2002 թուականի Օգոստոսին հրատարակուած գիտական յօդուած
@hyw
2002 թվականի օգոստոսին հրատարակված գիտական հոդված
@hy
2002年の論文
@ja
2002年論文
@yue
2002年論文
@zh-hant
2002年論文
@zh-hk
2002年論文
@zh-mo
2002年論文
@zh-tw
2002年论文
@wuu
name
Approaches to the description ...... ds to macromolecular receptors
@ast
Approaches to the description ...... ds to macromolecular receptors
@en
Approaches to the description ...... ds to macromolecular receptors
@nl
type
label
Approaches to the description ...... ds to macromolecular receptors
@ast
Approaches to the description ...... ds to macromolecular receptors
@en
Approaches to the description ...... ds to macromolecular receptors
@nl
prefLabel
Approaches to the description ...... ds to macromolecular receptors
@ast
Approaches to the description ...... ds to macromolecular receptors
@en
Approaches to the description ...... ds to macromolecular receptors
@nl
P3181
P1433
P1476
Approaches to the description ...... ds to macromolecular receptors
@en
P2093
Holger Gohlke
P304
P3181
P356
10.1002/1521-3773(20020802)41:15<2644::AID-ANIE2644>3.0.CO;2-O
P407
P577
2002-08-02T00:00:00Z