Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?
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Pharmacophore Models and Pharmacophore-Based Virtual Screening: Concepts and Applications Exemplified on Hydroxysteroid DehydrogenasesMolecular docking and structure-based drug design strategiesEfficient and biologically relevant consensus strategy for Parkinson's disease gene prioritization.Discovery of Mer kinase inhibitors by virtual screening using Structural Protein-Ligand Interaction Fingerprints.vSDC: a method to improve early recognition in virtual screening when limited experimental resources are availableOptimal assignment methods for ligand-based virtual screeningSystematic exploitation of multiple receptor conformations for virtual ligand screeningIn Silico Discovery of Novel Potent Antioxidants on the Basis of Pulvinic Acid and Coumarine Derivatives and Their Experimental EvaluationZINC 15--Ligand Discovery for EveryoneThe power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capabilityRecommendations for evaluation of computational methodsIn Silico Analysis of the deleterious nsSNP's (missense) in the Homeobox domain of human HOXB13 gene responsible for hereditary prostate cancer.Computational Modeling of complete HOXB13 protein for predicting the functional effect of SNPs and the associated role in hereditary prostate cancer.Structural protein-ligand interaction fingerprints (SPLIF) for structure-based virtual screening: method and benchmark study.Benchmarking methods and data sets for ligand enrichment assessment in virtual screening.A statistical framework to evaluate virtual screening.Dockres: a computer program that analyzes the output of virtual screening of small moleculesDerivatives of salicylic acid as inhibitors of YopH in Yersinia pestisSynthesis, bioactivity, 3D-QSAR studies of novel dibenzofuran derivatives as PTP-MEG2 inhibitors.Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment.Ligand-based virtual screening approach using a new scoring functionDecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets.Retrieving novel C5aR antagonists using a hybrid ligand-based virtual screening protocol based on SVM classification and pharmacophore models.Advances and challenges in protein-ligand dockingNovel insights of structure-based modeling for RNA-targeted drug discovery.New in silico and conventional in vitro approaches to advance HIV drug discovery and design.Virtual screening of chemical libraries for drug discovery.Optimization and visualization of the edge weights in optimal assignment methods for virtual screening.In silico identification and pharmacological evaluation of novel endocrine disrupting chemicals that act via the ligand-binding domain of the estrogen receptor α.Identification of new natural DNA G-quadruplex binders selected by a structure-based virtual screening approach.Specificity quantification of biomolecular recognition and its implication for drug discovery.Hit Identification of a Novel Dual Binder for h-telo/c-myc G-Quadruplex by a Combination of Pharmacophore Structure-Based Virtual Screening and Docking Refinement.Structure-Based Virtual Screening of Commercially Available Compound Libraries.Prioritizing Hits with Appropriate Trade-Offs Between HIV-1 Reverse Transcriptase Inhibitory Efficacy and MT4 Blood Cells Toxicity Through Desirability-Based Multiobjective Optimization and Ranking.Chemoinformatics Profiling of the Chromone Nucleus as a MAO-B/A2AAR Dual Binding Scaffold.Survey of public domain software for docking simulations and virtual screening.Development of conformation independent computational models for the early recognition of breast cancer resistance protein substrates.Domain wise docking analyses of the modular chitin binding protein CBP50 from Bacillus thuringiensis serovar konkukian S4Computational evaluation of protein-small molecule binding.Prediction of N-Methyl-D-Aspartate Receptor GluN1-Ligand Binding Affinity by a Novel SVM-Pose/SVM-Score Combinatorial Ensemble Docking Scheme
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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection--what can we learn from earlier mistakes?
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
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scientific article published on 15 January 2008
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
Evaluation of the performance ...... e learn from earlier mistakes?
@en
Evaluation of the performance ...... e learn from earlier mistakes?
@nl
type
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Evaluation of the performance ...... e learn from earlier mistakes?
@en
Evaluation of the performance ...... e learn from earlier mistakes?
@nl
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Evaluation of the performance ...... e learn from earlier mistakes?
@en
Evaluation of the performance ...... e learn from earlier mistakes?
@nl
P2860
P50
P1476
Evaluation of the performance ...... e learn from earlier mistakes?
@en
P2093
Patrick Markt
P2860
P2888
P304
P356
10.1007/S10822-007-9163-6
P577
2008-01-15T00:00:00Z