Flexible ligand docking using conformational ensembles - Test2 - elhamkhani - TriplyDB

Flexible ligand docking using conformational ensembles

Flexible ligand docking using conformational ensembles

http://www.wikidata.org/entity/Q24673137

about

Hierarchical docking of databases of multiple ligand conformations Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing Molecular docking and ligand specificity in fragment-based inhibitor discovery One Scaffold, Three Binding Modes: Novel and Selective Pteridine Reductase 1 Inhibitors Derived from Fragment Hits Discovered by Virtual Screening ZINC--a free database of commercially available compounds for virtual screening Novel Ligands for a Purine Riboswitch Discovered by RNA-Ligand Docking De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments Crystal Cryocooling Distorts Conformational Heterogeneity in a Model Michaelis Complex of DHFR Automated docking screens: a feasibility study FINDSITE: a threading-based approach to ligand homology modeling Systematic exploitation of multiple receptor conformations for virtual ligand screening Ligand pose and orientational sampling in molecular docking Fast docking on graphics processing units via Ray-Casting ZINC 15--Ligand Discovery for Everyone ZINC: a free tool to discover chemistry for biology Decoys for docking Incorporating replacement free energy of binding-site waters in molecular docking.Q-Dock(LHM): Low-resolution refinement for ligand comparative modeling.Minimal ensembles of side chain conformers for modeling protein-protein interactions Virtual ligand screening against comparative protein structure models.Here be dragons: docking and screening in an uncharted region of chemical space Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation.Structure-based discovery of A2A adenosine receptor ligands.Virtual fragment screening for novel inhibitors of 6-phosphogluconate dehydrogenase.Small molecule inhibitors of mesotrypsin from a structure-based docking screen.Recognition between flexible protein molecules: induced and assisted folding.Discovery of a novel selective kappa-opioid receptor agonist using crystal structure-based virtual screening.Advances and challenges in protein-ligand docking Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand Multiple-targeting and conformational selection in the estrogen receptor: computation and experiment.Exploiting drug-disease relationships for computational drug repositioning.Molecular docking: a powerful approach for structure-based drug discovery Statistical potential for modeling and ranking of protein-ligand interactions Drug repurposing to target Ebola virus replication and virulence using structural systems pharmacology.Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors.In silico identification and validation of a novel hypothetical protein in Cryptosporidium hominis and virtual screening of inhibitors as therapeutics.Structural basis for the enantiospecificities of R- and S-specific phenoxypropionate/alpha-ketoglutarate dioxygenases.Structure-activity relationships and molecular modeling of 1,2,4-triazoles as adenosine receptor antagonists Discovery of Novel Human Epidermal Growth Factor Receptor-2 Inhibitors by Structure-based Virtual Screening.Structure-based discovery of antagonists of nuclear receptor LRH-1.

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P2860

Flexible ligand docking using conformational ensembles

http://www.wikidata.org/entity/Q24673137

description

1998 nî lūn-bûn

@nan

1998 թուականի Ապրիլին հրատարակուած գիտական յօդուած

@hyw

1998 թվականի ապրիլին հրատարակված գիտական հոդված

@hy

1998年の論文

@ja

1998年論文

@yue

1998年論文

@zh-hant

1998年論文

@zh-hk

1998年論文

@zh-mo

1998年論文

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1998年论文

@wuu

name

Flexible ligand docking using conformational ensembles

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Flexible ligand docking using conformational ensembles

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Flexible ligand docking using conformational ensembles

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type

label

Flexible ligand docking using conformational ensembles

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Flexible ligand docking using conformational ensembles

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Flexible ligand docking using conformational ensembles

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prefLabel

Flexible ligand docking using conformational ensembles

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Flexible ligand docking using conformational ensembles

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Flexible ligand docking using conformational ensembles

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Protein Science

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Flexible ligand docking using conformational ensembles

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B K Shoichet

http://www.w3.org/2001/XMLSchema#string

D M Lorber

http://www.w3.org/2001/XMLSchema#string

P2860

Plastic adaptation toward mutations in proteins: structural comparison of thymidylate synthases

Crystal structures of Escherichia coli dihydrofolate reductase: the NADP+ holoenzyme and the folate.NADP+ ternary complex. Substrate binding and a model for the transition state

The structure of a complex between the NC10 antibody and influenza virus neuraminidase and comparison with the overlapping binding site of the NC41 antibody

Structure of a non-peptide inhibitor complexed with HIV-1 protease. Developing a cycle of structure-based drug design

The complex of the anti-cancer therapeutic, BW1843U89, with thymidylate synthase at 2.0 A resolution: implications for a new mode of inhibition

The Protein Data Bank: a computer-based archival file for macromolecular structures

Development and validation of a genetic algorithm for flexible docking

Structure-based discovery of inhibitors of thymidylate synthase

Molecular docking programs successfully predict the binding of a beta-lactamase inhibitory protein to TEM-1 beta-lactamase

Computer analysis of protein-protein interaction

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938-50

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scholarly article

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4929940

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10.1002/PRO.5560070411

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4

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7

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1998-04-01T00:00:00Z

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13711398

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9568900

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