Surflex-Dock: Docking benchmarks and real-world application.
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Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and DynamicsComputational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitorsBenchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performanceCalculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pocketsApplication of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1)A structure-guided approach for protein pocket modeling and affinity prediction.CSAR benchmark exercise 2011-2012: evaluation of results from docking and relative ranking of blinded congeneric seriesSynergistic antibacterial effects of herbal extracts and antibiotics on methicillin-resistant Staphylococcus aureus: A computational and experimental study.Current progress in Structure-Based Rational Drug Design marks a new mindset in drug discoveryAn integrated approach to knowledge-driven structure-based virtual screening.Structure-based virtual screening for drug discovery: principles, applications and recent advances.Chemical and protein structural basis for biological crosstalk between PPARα and COX enzymes.Theileria parasites secrete a prolyl isomerase to maintain host leukocyte transformationKnowledge-guided docking: accurate prospective prediction of bound configurations of novel ligands using Surflex-Dock.DOCK 6: Impact of new features and current docking performance.Discovery of novel dual VEGFR2 and Src inhibitors using a multistep virtual screening approach.In-silico identification of the binding mode of synthesized adamantyl derivatives inside cholinesterase enzymesIdentification of berberine as a direct thrombin inhibitor from traditional Chinese medicine through structural, functional and binding studiesDiscovery of Dual ETA/ETB Receptor Antagonists from Traditional Chinese Herbs through in Silico and in Vitro ScreeningThe insect repellent N,N-diethyl-m-toluamide (DEET) induces angiogenesis via allosteric modulation of the M3 muscarinic receptor in endothelial cells.Integration of ligand-based drug screening with structure-based drug screening by combining maximum volume overlapping score with ligand docking.Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource.Cloud-based simulations on Google Exacycle reveal ligand modulation of GPCR activation pathways.Lepidopteran HMG-CoA reductase is a potential selective target for pest control.Implementation of the Hungarian algorithm to account for ligand symmetry and similarity in structure-based designProtonation and pK changes in protein-ligand binding.Reverse docking: a powerful tool for drug repositioning and drug rescue.Improvements, trends, and new ideas in molecular docking: 2012-2013 in review.Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets.Extrapolative prediction using physically-based QSAR.Attracting cavities for docking. Replacing the rough energy landscape of the protein by a smooth attracting landscape.Directory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarkingIdentification of a specific agonist of human TAS2R14 from Radix Bupleuri through virtual screening, functional evaluation and binding studies.Protein function annotation by local binding site surface similarity.Probing the Single Key Amino Acid Responsible for the Novel Catalytic Function of ent-Kaurene Oxidase Supported by NADPH-Cytochrome P450 Reductases in Tripterygium wilfordiiEfficient conformational sampling and weak scoring in docking programs? Strategy of the wisdom of crowds.Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.Systematic and efficient side chain optimization for molecular docking using a cheapest-path procedure.A composite docking approach for the identification and characterization of ectosteric inhibitors of cathepsin K.GalaxyDock BP2 score: a hybrid scoring function for accurate protein-ligand docking.
P2860
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P2860
Surflex-Dock: Docking benchmarks and real-world application.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年論文
@yue
2012年論文
@zh-hant
2012年論文
@zh-hk
2012年論文
@zh-mo
2012年論文
@zh-tw
2012年论文
@wuu
2012年论文
@zh
2012年论文
@zh-cn
name
Surflex-Dock: Docking benchmarks and real-world application.
@ast
Surflex-Dock: Docking benchmarks and real-world application.
@en
type
label
Surflex-Dock: Docking benchmarks and real-world application.
@ast
Surflex-Dock: Docking benchmarks and real-world application.
@en
prefLabel
Surflex-Dock: Docking benchmarks and real-world application.
@ast
Surflex-Dock: Docking benchmarks and real-world application.
@en
P2860
P1476
Surflex-Dock: Docking benchmarks and real-world application.
@en
P2093
Ajay N Jain
Russell Spitzer
P2860
P2888
P304
P356
10.1007/S10822-011-9533-Y
P577
2012-05-09T00:00:00Z