Deciphering common failures in molecular docking of ligand-protein complexes.
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Insights into Protein-Ligand Interactions: Mechanisms, Models, and MethodsTargeting Acetylcholinesterase: Identification of Chemical Leads by High Throughput Screening, Structure Determination and Molecular ModelingVirtual Screening Approaches towards the Discovery of Toll-Like Receptor ModulatorsdMM-PBSA: A New HADDOCK Scoring Function for Protein-Peptide DockingDesign of glycopeptides used to investigate class II MHC binding and T-cell responses associated with autoimmune arthritisDecoys for dockingComputational modeling of structurally conserved cancer mutations in the RET and MET kinases: the impact on protein structure, dynamics, and stability.Anti-tubercular drug designing by structure based screening of combinatorial libraries.Small molecule inhibitors of histone acetyltransferase Tip60Structure-based virtual screening of glycogen synthase kinase 3β inhibitors: analysis of scoring functions applied to large true actives and decoy sets.Identification of novel small molecule TGF-β antagonists using structure-based drug design.In silico identification of EGFR-T790M inhibitors with novel scaffolds: start with extraction of common featuresSimulating disorder-order transitions in molecular recognition of unstructured proteins: where folding meets bindingMolecular docking: a powerful approach for structure-based drug discoveryStatistical potential for modeling and ranking of protein-ligand interactionsAtomistic simulations of the HIV-1 protease folding inhibition.Structural modifications of ICAM-1 cyclic peptides to improve the activity to inhibit heterotypic adhesion of T cellsSynthesis, In Vivo Anti-Inflammatory Activity, and Molecular Docking Studies of New Isatin Derivatives.Discovery and identification of PIM-1 kinase inhibitors through a hybrid screening approach.The need for scientific software engineering in the pharmaceutical industry.Chemical validation of phosphodiesterase C as a chemotherapeutic target in Trypanosoma cruzi, the etiological agent of Chagas' disease.Software for molecular docking: a review.Interaction of Flaviviruses with Reproduction Inhibitors Binding in β-OG Pocket: Insights from Molecular Dynamics Simulations.Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screeningA quantum mechanics-based halogen bonding scoring function for protein-ligand interactions.Soft docking and multiple receptor conformations in virtual screeningMonte Carlo simulations of the peptide recognition at the consensus binding site of the constant fragment of human immunoglobulin G: the energy landscape analysis of a hot spot at the intermolecular interface.Hierarchy of simulation models in predicting molecular recognition mechanisms from the binding energy landscapes: structural analysis of the peptide complexes with SH2 domains.Progress toward virtual screening for drug side effects.Thermodynamic computational approach to capture molecular recognition in the binding of different inhibitors to the DNA gyrase B subunit from Escherichia coli.Synthesis of selective inhibitors against V. cholerae sialidase and human cytosolic sialidase NEU2.Performance of multiple docking and refinement methods in the pose prediction D3R prospective Grand Challenge 2016.Computer aided drug design and its application to the development of potential drugs for neurodegenerative disorders.Millettia pachycarpa exhibits anti-inflammatory activity through the suppression of LPS-induced NO/iNOS expression.A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions.Improving molecular docking through eHiTS' tunable scoring function.In silico analysis of interaction pattern switching in ligandreceptor binding in Golgi α-mannosidase II induced by the protonated states of inhibitors.Molecular interaction between Smurf1 WW2 domain and PPXY motifs of Smad1, Smad5, and Smad6--modeling and analysis.
P2860
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P2860
Deciphering common failures in molecular docking of ligand-protein complexes.
description
2000 nî lūn-bûn
@nan
2000年の論文
@ja
2000年論文
@yue
2000年論文
@zh-hant
2000年論文
@zh-hk
2000年論文
@zh-mo
2000年論文
@zh-tw
2000年论文
@wuu
2000年论文
@zh
2000年论文
@zh-cn
name
Deciphering common failures in molecular docking of ligand-protein complexes.
@en
type
label
Deciphering common failures in molecular docking of ligand-protein complexes.
@en
prefLabel
Deciphering common failures in molecular docking of ligand-protein complexes.
@en
P2093
P356
P1476
Deciphering common failures in molecular docking of ligand-protein complexes
@en
P2093
A B Colson
D K Gehlhaar
P2888
P304
P356
10.1023/A:1008158231558
P577
2000-11-01T00:00:00Z
P5875
P6179
1025748854