A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
about
Structural conservation of druggable hot spots in protein-protein interfacesProspective virtual screening with Ultrafast Shape Recognition: the identification of novel inhibitors of arylamine N-acetyltransferasesIdentification of a chemical probe for NAADP by virtual screeningRational approaches to improving selectivity in drug designFeatures of protein-protein interactions that translate into potent inhibitors: topology, surface area and affinityComputational methods in drug discoveryMolecular Shape and Medicinal Chemistry: A PerspectiveStructure of S. aureus HPPK and the Discovery of a New Substrate Site InhibitorScaffold-Focused Virtual Screening: Prospective Application to the Discovery of TTK InhibitorsStructure-Based Design, Synthesis, and Characterization of Dual Hotspot Small-Molecule HIV-1 Entry InhibitorsPubChem structure–activity relationship (SAR) clustersSimilar compounds versus similar conformers: complementarity between PubChem 2-D and 3-D neighboring setsStereoselective virtual screening of the ZINC database using atom pair 3D-fingerprintsApplication of 3D Zernike descriptors to shape-based ligand similarity searchingOptimal assignment methods for ligand-based virtual screeningInhibition of Peroxidase Activity of Cytochrome c: De Novo Compound Discovery and ValidationIdentification of human IKK-2 inhibitors of natural origin (part I): modeling of the IKK-2 kinase domain, virtual screening and activity assaysSpherical harmonics coefficients for ligand-based virtual screening of cyclooxygenase inhibitorsIdentification of novel human dipeptidyl peptidase-IV inhibitors of natural origin (part I): virtual screening and activity assaysWhat can we learn from the evolution of protein-ligand interactions to aid the design of new therapeutics?Selectivity by small-molecule inhibitors of protein interactions can be driven by protein surface fluctuationsMachine learning assisted design of highly active peptides for drug discoveryPubChem3D: Conformer generationLarge-scale prediction of drug-target relationshipsUltra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions.Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology.Protein pockets: inventory, shape, and comparisonEffects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.Prospective virtual screening in a sparse data scenario: design of small-molecule TLR2 antagonists.In Silico target fishing: addressing a "Big Data" problem by ligand-based similarity rankings with data fusion.Enrichment assessment of multiple virtual screening strategies for Toll-like receptor 8 agonists based on a maximal unbiased benchmarking data set.Data-driven approaches used for compound library design, hit triage and bioactivity modeling in high-throughput screening.Recent advances in computer-aided drug design.IDSS: deformation invariant signatures for molecular shape comparisonAssisted assignment of ligands corresponding to unknown electron density.Application of kernel functions for accurate similarity search in large chemical databases.Rapid comparison of protein binding site surfaces with property encoded shape distributionsMethods to enable the design of bioactive small molecules targeting RNA.High-throughput screening for modulators of protein-protein interactions: use of photonic crystal biosensors and complementary technologies.PubChem3D: Similar conformers
P2860
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P2860
A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction
description
2005 nî lūn-bûn
@nan
2005 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2005 թվականի մարտին հրատարակված գիտական հոդված
@hy
2005年の論文
@ja
2005年論文
@yue
2005年論文
@zh-hant
2005年論文
@zh-hk
2005年論文
@zh-mo
2005年論文
@zh-tw
2005年论文
@wuu
name
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@ast
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@en
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@nl
type
label
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@ast
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@en
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@nl
prefLabel
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@ast
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@en
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@nl
P2093
P3181
P356
P1476
A shape-based 3-D scaffold hop ...... al protein-protein interaction
@en
P2093
Anthony Nicholls
J Andrew Grant
Lidia Mosyak
Thomas S Rush
P304
P3181
P356
10.1021/JM040163O
P407
P577
2005-03-10T00:00:00Z