Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets

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Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets is …
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scholarly articleQ13442814

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P6179Dimensions Publication ID1027662849
P356DOI10.1038/APS.2009.159
P932PMC publication ID4007494
P698PubMed publication ID19935678
P5875ResearchGate publication ID40028981

P50authorXiaomin LuoQ40403099
P2093author name stringZhi Chen
Hua-liang Jiang
Wei-liang Zhu
Qi-jun Zhang
Hong-lin Li
Kun-qian Yu
Xiao-guang Bao
P2860cites workComparison of automated docking programs as virtual screening toolsQ33389993
Angiotensin-converting enzyme inhibitors from the venom of Bothrops jararaca. Isolation, elucidation of structure, and synthesisQ34206989
Structure of a Zn2+-containing D-alanyl-D-alanine-cleaving carboxypeptidase at 2.5 A resolutionQ34279340
Design of Specific Inhibitors of Angiotensin-Converting Enzyme: New Class of Orally Active Antihypertensive AgentsQ34936463
Virtual Screening on Natural Products for Discovering Active Compounds and Target InformationQ35551743
Integrating molecular design resources within modern drug discovery research: the Roche experienceQ36437861
Angiotensin-Converting Enzyme and the Regulation of Vasoactive PeptidesQ37116751
Expression and structural analysis of 14-3-3 proteins.Q38299549
Renin, angiotensin and aldosterone system in pathogenesis and management of hypertensive vascular diseaseQ39895582
A method for quantification of nucleotides and nucleotide analogues in thymidine kinase assays using lanthanum phosphate coprecipitationQ42585589
Identification of novel cyclooxygenase-2 selective inhibitors using pharmacophore modelsQ43925018
Molecular recognition of receptor sites using a genetic algorithm with a description of desolvationQ43987901
Robust ligand-based modeling of the biological targets of known drugsQ46202116
Bradykinin-potentiating peptides from the venom of Agkistrodon halys blomhoffi. Isolation of five bradykinin potentiators and the amino acid sequences of two of them, potentiators B and C.Q46438588
A detailed comparison of current docking and scoring methods on systems of pharmaceutical relevanceQ47307422
Pharmacophores incorporating numerous excluded volumes defined by X-ray crystallographic structure in three-dimensional database searching: application to the thyroid hormone receptorQ47893191
Clinical pharmacology of rivastigmine: a new-generation acetylcholinesterase inhibitor for the treatment of Alzheimer's diseaseQ48395487
Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations.Q52069951
Refinement of Catalyst hypotheses using simplex optimisationQ59188927
DrugBank: a comprehensive resource for in silico drug discovery and explorationQ24188653
Inhibition of androgen receptor (AR) function by the reproductive orphan nuclear receptor DAX-1Q24292392
The Protein Data BankQ24515306
DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databasesQ27231136
Kinetics and crystal structure of the wild-type and the engineered Y101F mutant of Herpes simplex virus type 1 thymidine kinase interacting with (North)-methanocarba-thymidineQ27625690
Unexpected binding mode of a cyclic sulfamide HIV-1 protease inhibitorQ27735046
Automatic generation of 3D-atomic coordinates for organic moleculesQ28096264
Development and validation of a genetic algorithm for flexible dockingQ28236574
Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracyQ28251042
Virtual screening strategies in drug discoveryQ28253252
Structure, dynamics, and catalytic function of dihydrofolate reductaseQ28261353
Antihypertensive activity in rats for SQ 14,225, an orally active inhibitor of angiotensin I-converting enzymeQ28321597
ICM?A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformationQ29010774
Virtual screening—an overviewQ29541293
Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexesQ29616736
A critical assessment of docking programs and scoring functionsQ29616761
Improved protein-ligand docking using GOLDQ29616787
A new test set for validating predictions of protein-ligand interaction.Q30332170
Pharmacophore modeling and three-dimensional database searching for drug design using catalystQ30997393
Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.Q31057078
LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filtersQ31143138
Comparative study of several algorithms for flexible ligand dockingQ33201269
Comparative evaluation of eight docking tools for docking and virtual screening accuracyQ33206310
Virtual screening of chemical librariesQ33209939
Pharmacophore identification, in silico screening, and virtual library design for inhibitors of the human factor Xa.Q33211130
On evaluating molecular-docking methods for pose prediction and enrichment factorsQ33232152
Is it possible to increase hit rates in structure-based virtual screening by pharmacophore filtering? An investigation of the advantages and pitfalls of post-filtering.Q33315292
P433issue12
P921main subjectvirtual screeningQ4112105
P304page(s)1694-1708
P577publication date2009-11-23
P1433published inActa Pharmacologica SinicaQ15749885
P1476titlePharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets
P478volume30

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cites work (P2860)
Q64922722A New Pharmacophore Model for the Design of Sigma-1 Ligands Validated on a Large Experimental Dataset.
Q50947951A Novel Antihypertensive Derived from Adlay (Coix larchryma-jobi L. var. ma-yuen Stapf) Glutelin.
Q30875193Benchmarking methods and data sets for ligand enrichment assessment in virtual screening
Q35814029Combinatorial Pharmacophore-Based 3D-QSAR Analysis and Virtual Screening of FGFR1 Inhibitors.
Q52654614Current therapeutic molecules and targets in neurodegenerative diseases based on in silico drug design.
Q90650682Discovery of Novel Glucagon Receptor Antagonists Using Combined Pharmacophore Modeling and Docking
Q51562264Exploring QSARs for inhibitory effect of a set of heterocyclic thrombin inhibitors by multilinear regression refined by artificial neural network and molecular docking simulations.
Q28481220Identification by virtual screening and in vitro testing of human DOPA decarboxylase inhibitors
Q36394668Identification of type I and type II inhibitors of c-Yes kinase using in silico and experimental techniques
Q36837816In silico methods for drug repurposing and pharmacology
Q89985035PHARMIP: An insilico method to predict genetics that underpin adverse drug reactions
Q50128659Pharmacophore Modeling and in Silico/in Vitro Screening for Human Cytochrome P450 11B1 and Cytochrome P450 11B2 Inhibitors
Q47242237Pharmacophore-based virtual screening of catechol-o-methyltransferase (COMT) inhibitors to combat Alzheimer's disease.
Q90430431Pharmmaker: Pharmacophore modeling and hit identification based on druggability simulations
Q55093753Reverse Screening Methods to Search for the Protein Targets of Chemopreventive Compounds.
Q35229529Reviewing ligand-based rational drug design: the search for an ATP synthase inhibitor
Q64273189Structural Perspective on Revealing and Altering Molecular Functions of Genetic Variants Linked with Diseases
Q38447006Structure Identification and Anti-Cancer Pharmacological Prediction of Triterpenes from Ganoderma lucidum.
Q30356771Structure-based ensemble-QSAR model: a novel approach to the study of the EGFR tyrosine kinase and its inhibitors.
Q27675982Targeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular Modeling
Q27703568The Nature of Activated Non-classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes
Q42351969Three-dimensional pharmacophore design and biochemical screening identifies substituted 1,2,4-triazoles as inhibitors of the annexin A2-S100A10 protein interaction.
Q30379556Ultrafast protein structure-based virtual screening with Panther.

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