A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes.
about
Hierarchical docking of databases of multiple ligand conformationsIdentification of a chemical probe for NAADP by virtual screeningPubChem structure–activity relationship (SAR) clustersAnalysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffoldsIdentification of Metabotropic Glutamate Receptor Subtype 5 Potentiators Using Virtual High-Throughput Screening.Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis.Identification, structure-activity relationships and molecular modeling of potent triamine and piperazine opioid ligands.The chemical basis of pharmacology.Design of a high fragment efficiency library by molecular graph theoryScaffold hopping with virtual screening from IP3 to a drug-like partial agonist of the inositol trisphosphate receptor.Classification of scaffold-hopping approachesQuantifying the relationships among drug classesInformatics, machine learning and computational medicinal chemistry.Leadhopping - and beyond.Cross-pharmacology analysis of G protein-coupled receptorsComparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets.A Simple Representation of Three-Dimensional Molecular Structure.Mining free compound databases to identify candidates selected by virtual screening."Plate cherry picking": a novel semi-sequential screening paradigm for cheaper, faster, information-rich compound selection.4SCan/vADME: intelligent library screening as a shortcut from hits to lead compounds.Computational toxicology: an overview of the sources of data and of modelling methods
P2860
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P2860
A 3D similarity method for scaffold hopping from known drugs or natural ligands to new chemotypes.
description
2004 nî lūn-bûn
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2004年の論文
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2004年学术文章
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2004年学术文章
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2004年学术文章
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name
A 3D similarity method for sca ...... ral ligands to new chemotypes.
@en
A 3D similarity method for sca ...... ral ligands to new chemotypes.
@nl
type
label
A 3D similarity method for sca ...... ral ligands to new chemotypes.
@en
A 3D similarity method for sca ...... ral ligands to new chemotypes.
@nl
prefLabel
A 3D similarity method for sca ...... ral ligands to new chemotypes.
@en
A 3D similarity method for sca ...... ral ligands to new chemotypes.
@nl
P356
P1476
A 3D similarity method for sca ...... ral ligands to new chemotypes.
@en
P2093
John W Davies
Meir Glick
P304
P356
10.1021/JM049654Z
P407
P577
2004-12-01T00:00:00Z