about
STRUCTURE-FUNCTION OF THE TUMOR SUPPRESSOR BRCA1Computational methods in drug discoveryLigand cluster-based protein network and ePlatton, a multi-target ligand finderBenchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performanceOptimal assignment methods for ligand-based virtual screeningAutomated docking screens: a feasibility studyA machine learning approach to predicting protein-ligand binding affinity with applications to molecular dockingA machine learning-based method to improve docking scoring functions and its application to drug repurposingUltrafast shape recognition: method and applicationsOpen-source platform to benchmark fingerprints for ligand-based virtual screeningDrug design for ever, from hype to hopeRecommendations for evaluation of computational methodsUltrafast protein structure-based virtual screening with Panther.Benchmarking methods and data sets for ligand enrichment assessment in virtual screening.An unbiased method to build benchmarking sets for ligand-based virtual screening and its application to GPCRsEffect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries.Prediction of ligand binding using an approach designed to accommodate diversity in protein-ligand interactionsDiscovery of a novel and potent class of F. tularensis enoyl-reductase (FabI) inhibitors by molecular shape and electrostatic matchingDecoyFinder: an easy-to-use python GUI application for building target-specific decoy sets.Significance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors.Virtual screening of chemical libraries for drug discovery.Optimization and visualization of the edge weights in optimal assignment methods for virtual screening.Docking validation resources: protein family and ligand flexibility experiments.Implementation and evaluation of a docking-rescoring method using molecular footprint comparisonsHow well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases.Pharmacophore Alignment Search Tool (PhAST): Significance Assessment of Chemical Similarity.Multiple receptor-ligand based pharmacophore modeling and molecular docking to screen the selective inhibitors of matrix metalloproteinase-9 from natural products.Innovative computer-aided methods for the discovery of new kinase ligands.Performance of machine-learning scoring functions in structure-based virtual screening.RADER: a RApid DEcoy Retriever to facilitate decoy based assessment of virtual screening.Docking to multiple pockets or ligand fields for screening, activity prediction and scaffold hopping.Integrated Computational Approach for Virtual Hit Identification against Ebola Viral Proteins VP35 and VP40.Homology model, molecular dynamics simulation and novel pyrazole analogs design of Candida albicans CYP450 lanosterol 14 α-demethylase, a target enzyme for antifungal therapy.Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarkingComparative analysis of chemical similarity methods for modular natural products with a hypothetical structure enumeration algorithm.Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation.Docking and scoring: applications to drug discovery in the interactomics era.Structure prediction and molecular dynamics simulations of a G-protein coupled receptor: human CCR2 receptor.Methods for Virtual Screening of GPCR Targets: Approaches and Challenges.ROCS-derived features for virtual screening.
P2860
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P2860
description
2008 nî lūn-bûn
@nan
2008 թուականին հրատարակուած գիտական յօդուած
@hyw
2008 թվականին հրատարակված գիտական հոդված
@hy
2008年の論文
@ja
2008年論文
@yue
2008年論文
@zh-hant
2008年論文
@zh-hk
2008年論文
@zh-mo
2008年論文
@zh-tw
2008年论文
@wuu
name
Community benchmarks for virtual screening
@ast
Community benchmarks for virtual screening
@en
Community benchmarks for virtual screening
@nl
type
label
Community benchmarks for virtual screening
@ast
Community benchmarks for virtual screening
@en
Community benchmarks for virtual screening
@nl
prefLabel
Community benchmarks for virtual screening
@ast
Community benchmarks for virtual screening
@en
Community benchmarks for virtual screening
@nl
P3181
P1476
Community benchmarks for virtual screening
@en
P2093
John J Irwin
P2888
P304
P3181
P356
10.1007/S10822-008-9189-4
P407
P50
P577
2008-02-14T00:00:00Z