Validation of molecular docking programs for virtual screening against dihydropteroate synthase. - sprookjes - yvandenbroek - TriplyDB

Validation of molecular docking programs for virtual screening against dihydropteroate synthase.

Validation of molecular docking programs for virtual screening against dihydropteroate synthase.

http://www.wikidata.org/entity/Q37459651

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G-actin guides p53 nuclear transport: potential contribution of monomeric actin in altered localization of mutant p53.Structural Studies of Pterin-Based Inhibitors of Dihydropteroate Synthase Crystal Structure of the 6-Hydroxymethyl-7,8-Dihydropterin Pyrophosphokinase•Dihydropteroate Synthase Bifunctional Enzyme from Francisella tularensis Structure-Based Design of Novel Pyrimido[4,5-c]pyridazine Derivatives as Dihydropteroate Synthase Inhibitors with Increased Affinity vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available Inhibition of the MurA enzyme in Fusobacterium nucleatum by potential inhibitors identified through computational and in vitro approaches.A statistical framework to evaluate virtual screening.VDA, a method of choosing a better algorithm with fewer validations Response surface methodology in docking study of small molecule BACE-1 inhibitors.Molecular docking and analgesic studies of Erythrina variegata׳s derived phytochemicals with COX enzymes.Fragment-based drug discovery using a multidomain, parallel MD-MM/PBSA screening protocol.Synthesis of bi-substrate state mimics of dihydropteroate synthase as potential inhibitors and molecular probes.Homology Model Versus X-ray Structure in Receptor-based Drug Design: A Retrospective Analysis with the Dopamine D3 Receptor.Thiazolidinedione-based PI3Kα inhibitors: an analysis of biochemical and virtual screening methods.Molecular docking and inhibition studies on the interactions of Bacopa monnieri's potent phytochemicals against pathogenic Staphylococcus aureus.How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases.Development of a pterin-based fluorescent probe for screening dihydropteroate synthase.Statistical analysis, optimization, and prioritization of virtual screening parameters for zinc enzymes including the anthrax toxin lethal factor.Structure-based design of novel combinatorially generated NBTIs as potential DNA gyrase inhibitors against various Staphylococcus aureus mutant strains.Challenges and advances in computational docking: 2009 in review.Allosteric modulation model of the mu opioid receptor by herkinorin, a potent not alkaloidal agonist.New avenue in the treatment of temporal lobe epilepsy by classical anti-epileptics: A hypothetical establishment of executioner Caspase 3 inactivation by molecular modeling.Identification of inhibitors against α-Isopropylmalate Synthase of Mycobacterium tuberculosis using docking-MM/PBSA hybrid approach.Effect of Biomolecular Conformation on Docking Simulation: A Case Study on a Potent HIV-1 Protease Inhibitor.Homology modeling and virtual screening of inhibitors against TEM- and SHV-type-resistant mutants: A multilayer filtering approach.Contact-based ligand-clustering approach for the identification of active compounds in virtual screening Cluster-based molecular docking study for in silico identification of novel 6-fluoroquinolones as potential inhibitors against Mycobacterium tuberculosis.Virtual screening and statistical analysis in the design of new caffeine analogues molecules with potential epithelial anticancer activity.Dual inhibitors of hepatitis C virus and hepatocellular carcinoma: design, synthesis and docking studies.Overview of Methods and Strategies for Conducting Virtual Small Molecule Screening.Exploring the catalytic mechanism of dihydropteroate synthase: elucidating the differences between the substrate and inhibitor.Identification of novel selective MMP-9 inhibitors as potential anti-metastatic lead using structure-based hierarchical virtual screening and molecular dynamics simulation.A Comparative QSAR Analysis, Molecular Docking and PLIF Studies of Some N-arylphenyl-2, 2-Dichloroacetamide Analogues as Anticancer Agents.Dynamics of fluoroquinolones induced resistance in DNA gyrase of Mycobacterium tuberculosis.Integration of in vitro and in silico perspectives to explain chemical characterization, biological potential and anticancer effects of Hypericum salsugineum: A pharmacologically active source for functional drug formulations.G-quadruplex virtual drug screening: A review Computational Analysis and Binding Site Identification of Type III Secretion System ATPase from Pseudomonas aeruginosa

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Validation of molecular docking programs for virtual screening against dihydropteroate synthase.

http://www.wikidata.org/entity/Q37459651

description

article científic

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article scientifique

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articolo scientifico

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artigo científico

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bilimsel makale

@tr

scientific article published on February 2009

@en

vedecký článok

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vetenskaplig artikel

@sv

videnskabelig artikel

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vědecký článek

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name

Validation of molecular dockin ...... inst dihydropteroate synthase.

@en

Validation of molecular dockin ...... inst dihydropteroate synthase.

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type

label

Validation of molecular dockin ...... inst dihydropteroate synthase.

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Validation of molecular dockin ...... inst dihydropteroate synthase.

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prefLabel

Validation of molecular dockin ...... inst dihydropteroate synthase.

@en

Validation of molecular dockin ...... inst dihydropteroate synthase.

@nl

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Journal of Chemical Information and Modeling

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Validation of molecular dockin ...... inst dihydropteroate synthase.

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David M Ball

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

Jianjun Qi

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Kerim Babaoglu

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Stephen W White

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Wei Zhao

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P2860

Crystal structure of Mycobacterium tuberculosis 7,8-dihydropteroate synthase in complex with pterin monophosphate: new insight into the enzymatic mechanism and sulfa-drug action

Dihydropteroate synthase from Streptococcus pneumoniae: structure, ligand recognition and mechanism of sulfonamide resistance

Structure and function of the dihydropteroate synthase from Staphylococcus aureus

Crystal structure of the anti-bacterial sulfonamide drug target dihydropteroate synthase

Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

Development and validation of a genetic algorithm for flexible docking

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

A critical assessment of docking programs and scoring functions

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

Evaluation of docking performance: comparative data on docking algorithms.

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444-460

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scholarly article

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10.1021/CI800293N

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2

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49

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19434845

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