Conformational energy penalties of protein-bound ligands
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Preference of small molecules for local minimum conformations when binding to proteinsA unified model of the GABA(A) receptor comprising agonist and benzodiazepine binding sitesPotential modes of interaction of 9-aminomethyl-9,10-dihydroanthracene (AMDA) derivatives with the 5-HT2A receptor: a ligand structure-affinity relationship, receptor mutagenesis and receptor modeling investigationPromising Tools in Prostate Cancer Research: Selective Non-Steroidal Cytochrome P450 17A1 InhibitorsAssessment and challenges of ligand docking into comparative models of G-protein coupled receptorsDrug design for ever, from hype to hopeQuantification of free ligand conformational preferences by NMR and their relationship to the bioactive conformationchemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.Representation of target-bound drugs by computed conformers: implications for conformational libraries.Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space.Normal-mode-analysis-monitored energy minimization procedure for generating small-molecule bound conformations.Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation.Bioactive conformational generation of small molecules: a comparative analysis between force-field and multiple empirical criteria based methodsAn aldol-based build/couple/pair strategy for the synthesis of medium- and large-sized rings: discovery of macrocyclic histone deacetylase inhibitors.New insights into the GABA(A) receptor structure and orthosteric ligand binding: receptor modeling guided by experimental data.A diversity-oriented synthesis approach to macrocycles via oxidative ring expansion.Recent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach.The Augmenting Effects of Desolvation and Conformational Energy Terms on the Predictions of Docking Programs against mPGES-1.Binding of the amphetamine-like 1-phenyl-piperazine to monoamine transporters.DAT/SERT selectivity of flexible GBR 12909 analogs modeled using 3D-QSAR methods.Conformational energy range of ligands in protein crystal structures: The difficult quest for accurate understanding.Ginkgolide X is a potent antagonist of anionic Cys-loop receptors with a unique selectivity profile at glycine receptors.A binding mode hypothesis of tiagabine confirms liothyronine effect on γ-aminobutyric acid transporter 1 (GAT1)The good, the bad and the twisted: a survey of ligand geometry in protein crystal structures.Dynamic clustering threshold reduces conformer ensemble size while maintaining a biologically relevant ensemble.Shaping suvorexant: application of experimental and theoretical methods for driving synthetic designsConformational variability of benzamidinium-based inhibitorsHow Diverse Are the Protein-Bound Conformations of Small-Molecule Drugs and Cofactors?
P2860
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P2860
Conformational energy penalties of protein-bound ligands
description
wetenschappelijk artikel
@nl
наукова стаття, опублікована в липні 1998
@uk
name
Conformational energy penalties of protein-bound ligands
@en
Conformational energy penalties of protein-bound ligands
@nl
type
label
Conformational energy penalties of protein-bound ligands
@en
Conformational energy penalties of protein-bound ligands
@nl
prefLabel
Conformational energy penalties of protein-bound ligands
@en
Conformational energy penalties of protein-bound ligands
@nl
P2093
P1476
Conformational energy penalties of protein-bound ligands
@en
P2093
P O Norrby
T Liljefors
P304
P407
P577
1998-07-01T00:00:00Z