Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments.
about
Sequence co-evolution gives 3D contacts and structures of protein complexesAβ42-oligomer Interacting Peptide (AIP) neutralizes toxic amyloid-β42 species and protects synaptic structure and function.Molecular modeling of the human P2Y14 receptor: A template for structure-based design of selective agonist ligands.Structure of the human P2Y12 receptor in complex with an antithrombotic drugAgonist-bound structure of the human P2Y12 receptorStructural insights and membrane binding properties of MGD1, the major galactolipid synthase in plantsStructure and ligand-binding mechanism of the human OX1 and OX2 orexin receptorsComparing neural-network scoring functions and the state of the art: applications to common library screeningQuantifying the entropy of binding for water molecules in protein cavities by computing correlationsVirtual screening models for prediction of HIV-1 RT associated RNase H inhibitionExpanding the druggable space of the LSD1/CoREST epigenetic target: new potential binding regions for drug-like molecules, peptides, protein partners, and chromatinInhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibitionIdentification of natural compound inhibitors for multidrug efflux pumps of Escherichia coli and Pseudomonas aeruginosa using in silico high-throughput virtual screening and in vitro validationTransforming growth factor β signaling overcomes dasatinib resistance in lung cancerIdentification and functional expression of a glutamate- and avermectin-gated chloride channel from Caligus rogercresseyi, a southern Hemisphere sea louse affecting farmed fishComputational Structure-Based De Novo Design of Hypothetical Inhibitors against the Anti- Inflammatory Target COX-2Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation StudyChecking the STEP-Associated Trafficking and Internalization of Glutamate Receptors for Reduced Cognitive Deficits: A Machine Learning Approach-Based Cheminformatics Study and Its Application for Drug RepurposingA compound-based proteomic approach discloses 15-ketoatractyligenin methyl ester as a new PPARγ partial agonist with anti-proliferative abilityIn search of novel ligands using a structure-based approach: a case study on the adenosine A2A receptorStructural insights into the polypharmacological activity of quercetin on serine/threonine kinasesGambogic acid identifies an isoform-specific druggable pocket in the middle domain of Hsp90βComparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitorIdentification of Dual Natural Inhibitors for Chronic Myeloid Leukemia by Virtual Screening, Molecular Dynamics Simulation and ADMET Analysis.Structure and dynamics of DRD4 bound to an agonist and an antagonist using in silico approaches.Building a virtual ligand screening pipeline using free software: a surveyIdentification of novel Nicotinamide Phosphoribosyltransferase (NAMPT) inhibitors using computational approaches.Structural Consequences of Chromophore Formation and Exploration of Conserved Lid Residues amongst Naturally Occurring Fluorescent ProteinsHuman GLP-1 receptor transmembrane domain structure in complex with allosteric modulators.Antibody structure determination using a combination of homology modeling, energy-based refinement, and loop prediction.CODV-Ig, a universal bispecific tetravalent and multifunctional immunoglobulin format for medical applications.An alternative mechanism for the methylation of phosphoethanolamine catalyzed by Plasmodium falciparum phosphoethanolamine methyltransferase.Flavonoids as multi-target inhibitors for proteins associated with Ebola virus: in-silico discovery using virtual screening and molecular docking studies.Isoenzyme- and allozyme-specific inhibitors: 2,2'-dihydroxybenzophenones and their carbonyl N-analogues that discriminate between human glutathione transferase A1-1 and P1-1 allozymes.Flavonoids as Multi-target Inhibitors for Proteins Associated with Ebola Virus: In Silico Discovery Using Virtual Screening and Molecular Docking Studies.Ultrafast protein structure-based virtual screening with Panther.Salt Bridge Swapping in the EXXERFXYY Motif of Proton-coupled Oligopeptide TransportersComputational methods in drug discovery.NMR structure-based optimization of Staphylococcus aureus sortase A pyridazinone inhibitors.Porphyrin Binding to Gun4 Protein, Facilitated by a Flexible Loop, Controls Metabolite Flow through the Chlorophyll Biosynthetic Pathway.
P2860
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P2860
Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments.
description
2013 nî lūn-bûn
@nan
2013年の論文
@ja
2013年学术文章
@wuu
2013年学术文章
@zh
2013年学术文章
@zh-cn
2013年学术文章
@zh-hans
2013年学术文章
@zh-my
2013年学术文章
@zh-sg
2013年學術文章
@yue
2013年學術文章
@zh-hant
name
Protein and ligand preparation ...... virtual screening enrichments.
@en
Protein and ligand preparation ...... virtual screening enrichments.
@nl
type
label
Protein and ligand preparation ...... virtual screening enrichments.
@en
Protein and ligand preparation ...... virtual screening enrichments.
@nl
prefLabel
Protein and ligand preparation ...... virtual screening enrichments.
@en
Protein and ligand preparation ...... virtual screening enrichments.
@nl
P2093
P1476
Protein and ligand preparation ...... virtual screening enrichments.
@en
P2093
G Madhavi Sastry
Matvey Adzhigirey
Ramakrishna Annabhimoju
Woody Sherman
P2888
P304
P356
10.1007/S10822-013-9644-8
P577
2013-03-01T00:00:00Z