Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes.
about
Charting a Path to Success in Virtual ScreeningNematode phospholipid metabolism: an example of closing the genome-structure-function circleIn silico characterization of an atypical MAPK phosphatase of Plasmodium falciparum as a suitable target for drug discoveryConformational transitions upon ligand binding: holo-structure prediction from apo conformationsTo Hit or Not to Hit, That Is the Question - Genome-wide Structure-Based Druggability Predictions for Pseudomonas aeruginosa ProteinsBenchmarking sets for molecular dockingDecoys for dockingProtein modeling: what happened to the "protein structure gap"?Modelling three-dimensional protein structures for applications in drug design.Protein structure prediction provides comparable performance to crystallographic structures in docking-based virtual screening.The Confine-and-Release Method: Obtaining Correct Binding Free Energies in the Presence of Protein Conformational ChangePoLi: A Virtual Screening Pipeline Based on Template Pocket and Ligand Similarity.Q-Dock(LHM): Low-resolution refinement for ligand comparative modeling.Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions.Comprehensive structural and functional characterization of the human kinome by protein structure modeling and ligand virtual screening.Potentially increasing the metabolic stability of drug candidates via computational site of metabolism prediction by CYP2C9: The utility of incorporating protein flexibility via an ensemble of structuresVirtual ligand screening against comparative protein structure models.Benchmarking methods and data sets for ligand enrichment assessment in virtual screening.How much NMR data is required to determine a protein-ligand complex structure?Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.Using RosettaLigand for small molecule docking into comparative models.Computational redesign of bacterial biotin carboxylase inhibitors using structure-based virtual screening of combinatorial libraries.Here be dragons: docking and screening in an uncharted region of chemical spaceFpocket: an open source platform for ligand pocket detection.Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking.Molecular docking screens using comparative models of proteinsBSP-SLIM: a blind low-resolution ligand-protein docking approach using predicted protein structuresDo crystal structures obviate the need for theoretical models of GPCRs for structure-based virtual screening?Improved cytochrome P450 3A4 molecular models accurately predict the Phe215 requirement for raloxifene dehydrogenation selectivity.Response surface methodology in docking study of small molecule BACE-1 inhibitors.Predicting the accuracy of protein-ligand docking on homology models.In Silico screening on the three-dimensional model of the Plasmodium vivax SUB1 protease leads to the validation of a novel anti-parasite compoundStructure-based systems biology for analyzing off-target bindingPredictive power of molecular dynamics receptor structures in virtual screening.A method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening.Significant enhancement of docking sensitivity using implicit ligand sampling.Identification of novel inhibitors of human Chk1 using pharmacophore-based virtual screening and their evaluation as potential anti-cancer agents.New aryl hydrocarbon receptor homology model targeted to improve docking reliability.Molecular recognition in the case of flexible targets.DARC: Mapping Surface Topography by Ray-Casting for Effective Virtual Screening at Protein Interaction Sites.
P2860
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P2860
Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes.
description
2003 nî lūn-bûn
@nan
2003年の論文
@ja
2003年論文
@yue
2003年論文
@zh-hant
2003年論文
@zh-hk
2003年論文
@zh-mo
2003年論文
@zh-tw
2003年论文
@wuu
2003年论文
@zh
2003年论文
@zh-cn
name
Information decay in molecular ...... eled conformations of enzymes.
@en
Information decay in molecular ...... eled conformations of enzymes.
@nl
type
label
Information decay in molecular ...... eled conformations of enzymes.
@en
Information decay in molecular ...... eled conformations of enzymes.
@nl
prefLabel
Information decay in molecular ...... eled conformations of enzymes.
@en
Information decay in molecular ...... eled conformations of enzymes.
@nl
P356
P1476
Information decay in molecular ...... eled conformations of enzymes.
@en
P2093
Brian K Shoichet
Susan L McGovern
P304
P356
10.1021/JM0300330
P407
P577
2003-07-01T00:00:00Z