Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors.
about
A reliable computational workflow for the selection of optimal screening librariesStereoselective virtual screening of the ZINC database using atom pair 3D-fingerprintsMapping the genome of Plasmodium falciparum on the drug-like chemical space reveals novel anti-malarial targets and potential drug leadsRational methods for the selection of diverse screening compoundsDrug-induced regulation of target expressionLarge-scale elucidation of drug response pathways in humansPredicting drug-target interactions using drug-drug interactionsBenchmarking sets for molecular dockingLarge-scale prediction of drug-target relationshipsComputation of the physio-chemical properties and data mining of large molecular collections.Combinatorial approaches as a component of high-throughput experimentation (HTE) in catalysis research.Selection of data sets for QSARs: analyses of Tetrahymena toxicity from aromatic compounds.Combinatorial informatics in the post-genomics ERA.Efficacy of different protein descriptors in predicting protein functional families.Construction of a bicyclic beta-benzyloxy and beta-hydroxy amide library through a multicomponent cyclization reactionTSCC: Two-Stage Combinatorial Clustering for virtual screening using protein-ligand interactions and physicochemical features.Composition and applications of focus libraries to phenotypic assaysStochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.Construction of a spirooxindole amide library through nitrile hydrozirconation-acylation-cyclization cascade.Computational ligand-based rational design: Role of conformational sampling and force fields in model development.CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering.MOST: most-similar ligand based approach to target prediction.A broad analysis of resistance development in the malaria parasiteInhibitors of SARS-3CLpro: virtual screening, biological evaluation, and molecular dynamics simulation studies.Polypharmacology in Drug Development: A Minireview of Current Technologies.SuperDrug: a conformational drug database.A Simple Representation of Three-Dimensional Molecular Structure.A toxicogenomics approach to identify new plausible epigenetic mechanisms of ochratoxin a carcinogenicity in rat.Selecting the right compounds for screening: does Lipinski's Rule of 5 for pharmaceuticals apply to agrochemicals?Navigating Drug-Like Chemical Space of Anticancer Molecules Using Genetic Algorithms and Counterpropagation Artificial Neural Networks.MOLECULAR SIMILARITY ANALYSIS
P2860
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P2860
Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors.
description
1997 nî lūn-bûn
@nan
1997年の論文
@ja
1997年論文
@yue
1997年論文
@zh-hant
1997年論文
@zh-hk
1997年論文
@zh-mo
1997年論文
@zh-tw
1997年论文
@wuu
1997年论文
@zh
1997年论文
@zh-cn
name
Selecting optimally diverse co ...... nsional molecular descriptors.
@en
type
label
Selecting optimally diverse co ...... nsional molecular descriptors.
@en
prefLabel
Selecting optimally diverse co ...... nsional molecular descriptors.
@en
P356
P1476
Selecting optimally diverse co ...... nsional molecular descriptors.
@en
P2093
P304
P356
10.1021/JM960352+
P407
P577
1997-04-01T00:00:00Z