Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
about
Flexible ligand docking using conformational ensemblesMolecular docking and structure-based drug design strategiesDiscovery of Leukotriene A4 Hydrolase Inhibitors Using Metabolomics Biased Fragment Crystallography †Virtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsTackling the challenges posed by target flexibility in drug design.Automatic identification and representation of protein binding sites for molecular docking.High throughput docking for library design and library prioritization.An effective docking strategy for virtual screening based on multi-objective optimization algorithm.Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPaseTowards understanding the mechanisms of molecular recognition by computer simulations of ligand-protein interactions.Identification of small-molecule inhibitors of the XendoU endoribonucleases family.3D-QSAR studies of latrunculin-based actin polymerization inhibitors using CoMFA and CoMSIA approaches.Effects of 7-O substitutions on estrogenic and anti-estrogenic activities of daidzein analogues in MCF-7 breast cancer cells.3D-QSAR and molecular docking studies on derivatives of MK-0457, GSK1070916 and SNS-314 as inhibitors against Aurora B kinase.Local functional descriptors for surface comparison based binding prediction.Sanjeevini: a freely accessible web-server for target directed lead molecule discoveryMolecular docking: a powerful approach for structure-based drug discoveryKnowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.Structural requirements of N-substituted spiropiperidine analogues as agonists of nociceptin/orphanin FQ receptorBinding conformation of 2-oxoamide inhibitors to group IVA cytosolic phospholipase A2 determined by molecular docking combined with molecular dynamics.Identification of novel potential β-N-acetyl-D-hexosaminidase inhibitors by virtual screening, molecular dynamics simulation and MM-PBSA calculations.Surflex-Dock: Docking benchmarks and real-world application.Identification and validation of novel human pregnane X receptor activators among prescribed drugs via ligand-based virtual screening.Semisynthetic latrunculin derivatives as inhibitors of metastatic breast cancer: biological evaluations, preliminary structure-activity relationship and molecular modeling studies.Towards the development of universal, fast and highly accurate docking/scoring methods: a long way to go.Evaluation of the antibacterial activity of patchouli oil.Docking, virtual high throughput screening and in silico fragment-based drug designThe marine natural-derived inhibitors of glycogen synthase kinase-3beta phenylmethylene hydantoins: In vitro and in vivo activities and pharmacophore modeling.Validation of molecular docking programs for virtual screening against dihydropteroate synthase.How does curcumin work with poor bioavailability? Clues from experimental and theoretical studies.Probing structural features and binding mode of 3-arylpyrimidin-2,4-diones within housefly γ-aminobutyric acid (GABA) receptor.Receptor-ligand molecular docking.Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets.Modeling the met form of human tyrosinase: a refined and hydrated pocket for antagonist design.Synthesis and anti-HIV activity of aryl-2-[(4-cyanophenyl)amino]-4-pyrimidinone hydrazones as potent non-nucleoside reverse transcriptase inhibitors.Molecular Docking and Molecular Dynamics Studies to Identify Potential OXA-10 Extended Spectrum β-Lactamase Non-hydrolysing Inhibitors for Pseudomonas aeruginosa.3D-QSAR and Molecular Docking Studies on the TcPMCA1-Mediated Detoxification of Scopoletin and Coumarin DerivativesEvaluation of different virtual screening programs for docking in a charged binding pocket.Structural determination of three different series of compounds as Hsp90 inhibitors using 3D-QSAR modeling, molecular docking and molecular dynamics methods.Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape.
P2860
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P2860
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
description
1996 nî lūn-bûn
@nan
1996年の論文
@ja
1996年学术文章
@wuu
1996年学术文章
@zh
1996年学术文章
@zh-cn
1996年学术文章
@zh-hans
1996年学术文章
@zh-my
1996年学术文章
@zh-sg
1996年學術文章
@yue
1996年學術文章
@zh-hant
name
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
@en
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
@nl
type
label
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
@en
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
@nl
prefLabel
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
@en
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
@nl
P2093
P1476
Hammerhead: fast, fully automated docking of flexible ligands to protein binding sites.
@en
P2093
P304
P356
10.1016/S1074-5521(96)90093-9
P577
1996-06-01T00:00:00Z