Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding.
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Preference of small molecules for local minimum conformations when binding to proteinsPotential 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 investigationMolecular Shape and Medicinal Chemistry: A PerspectiveProtein–Ligand Interactions: Thermodynamic Effects Associated with Increasing Nonpolar Surface AreaThe Impact of Introducing a Histidine into an Apolar Cavity Site on Docking and Ligand RecognitionImidazotriazines: Spleen Tyrosine Kinase (Syk) Inhibitors Identified by Free-Energy Perturbation (FEP)Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital methodBCL::Conf: small molecule conformational sampling using a knowledge based rotamer libraryAMMOS: Automated Molecular Mechanics Optimization tool for in silico ScreeningAssessment and challenges of ligand docking into comparative models of G-protein coupled receptorsConformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database.Prediction of the water content in protein binding sitesAccurate macromolecular crystallographic refinement: incorporation of the linear scaling, semiempirical quantum-mechanics program DivCon into the PHENIX refinement packageCSAR data set release 2012: ligands, affinities, complexes, and docking decoysRepresentation 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.MS-DOCK: accurate multiple conformation generator and rigid docking protocol for multi-step virtual ligand screening.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 methodsMapping the dynamics of ligand reorganization via 13CH3 and 13CH2 relaxation dispersion at natural abundance.Design and synthesis of (+)-discodermolide-paclitaxel hybrids leading to enhanced biological activityRecent advances in ligand-based drug design: relevance and utility of the conformationally sampled pharmacophore approach.Conformational dynamics of ATP/Mg:ATP in motor proteins via data mining and molecular simulation.Plane of best fit: a novel method to characterize the three-dimensionality of moleculesProbing the bioactive conformation of an archetypal natural product HDAC inhibitor with conformationally homogeneous triazole-modified cyclic tetrapeptides.Advances in all atom sampling methods for modeling protein-ligand binding affinitiesCONFECT: conformations from an expert collection of torsion patterns.Computational ligand-based rational design: Role of conformational sampling and force fields in model development.Structural insights into binding of small molecule inhibitors to Enhancer of Zeste Homolog 2.Role of Ligand Reorganization and Conformational Restraints on the Binding Free Energies of DAPY Non-Nucleoside Inhibitors to HIV Reverse Transcriptase.On the origins of three-dimensionality in drug-like molecules.Recent theoretical and computational advances for modeling protein-ligand binding affinitiesVSPrep: A General KNIME Workflow for the Preparation of Molecules for Virtual Screening.Bioinformatics approach to predicting HIV drug resistance.DAT/SERT selectivity of flexible GBR 12909 analogs modeled using 3D-QSAR methods.Regulating the effects of GPR21, a novel target for type 2 diabetes.How to do an evaluation: pitfalls and traps.DOCLASP - Docking ligands to target proteins using spatial and electrostatic congruence extracted from a known holoenzyme and applying simple geometrical transformations.Sphenostylisins A-K: bioactive modified isoflavonoid constituents of the root bark of Sphenostylis marginata ssp. erectaBinding of small-molecule ligands to proteins: "what you see" is not always "what you get".
P2860
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P2860
Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding.
description
2004 nî lūn-bûn
@nan
2004年の論文
@ja
2004年学术文章
@wuu
2004年学术文章
@zh-cn
2004年学术文章
@zh-hans
2004年学术文章
@zh-my
2004年学术文章
@zh-sg
2004年學術文章
@yue
2004年學術文章
@zh
2004年學術文章
@zh-hant
name
Conformational analysis of dru ...... d reorganization upon binding.
@en
Conformational analysis of dru ...... d reorganization upon binding.
@nl
type
label
Conformational analysis of dru ...... d reorganization upon binding.
@en
Conformational analysis of dru ...... d reorganization upon binding.
@nl
prefLabel
Conformational analysis of dru ...... d reorganization upon binding.
@en
Conformational analysis of dru ...... d reorganization upon binding.
@nl
P356
P1476
Conformational analysis of dru ...... d reorganization upon binding.
@en
P2093
Emanuele Perola
Paul S Charifson
P304
P356
10.1021/JM030563W
P407
P577
2004-05-01T00:00:00Z