Molecular similarity: a key technique in molecular informatics.
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How drugs get into cells: tested and testable predictions to help discriminate between transporter-mediated uptake and lipoidal bilayer diffusionStructure and dynamics of molecular networks: a novel paradigm of drug discovery: a comprehensive reviewMolecular ChemometricsWhy is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?InCHlib – interactive cluster heatmap for web applicationsA multi-label approach to target prediction taking ligand promiscuity into accountTarget enhanced 2D similarity search by using explicit biological activity annotations and profilesTarget prediction utilising negative bioactivity data covering large chemical spaceA generalizable definition of chemical similarity for read-acrossA fast topological analysis algorithm for large-scale similarity evaluations of ligands and binding pocketsApplication of 3D Zernike descriptors to shape-based ligand similarity searchingEvaluation of a Bayesian inference network for ligand-based virtual screeningCombination therapeutics in complex diseasesRational methods for the selection of diverse screening compoundsWhich compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical developmentUnderstanding and classifying metabolite space and metabolite-likenessSignificantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram dataUFSRAT: Ultra-fast Shape Recognition with Atom Types--the discovery of novel bioactive small molecular scaffolds for FKBP12 and 11βHSD1Computational Approaches for Decoding Select Odorant-Olfactory Receptor Interactions Using Mini-Virtual ScreeningMetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous MetabolitesCheminformatics Research at the Unilever Centre for Molecular Science Informatics CambridgeTemplate CoMFA Generates Single 3D-QSAR Models that, for Twelve of Twelve Biological Targets, Predict All ChEMBL-Tabulated AffinitiesOpen-source platform to benchmark fingerprints for ligand-based virtual screeningNovel data-mining methodologies for adverse drug event discovery and analysisComputational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanismsComputational methods to support high-content screening: from compound selection and data analysis to postulating target hypotheses.Principal bicorrelation analysis: Unraveling associations between three data sources.Relating Chemical Structure to Cellular Response: An Integrative Analysis of Gene Expression, Bioactivity, and Structural Data Across 11,000 Compounds.Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets.Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository.Using molecular similarity to highlight the challenges of routine immunoassay-based drug of abuse/toxicology screening in emergency medicine.Prospective validation of a comprehensive in silico hERG model and its applications to commercial compound and drug databases.Molecular similarity methods for predicting cross-reactivity with therapeutic drug monitoring immunoassays.Chemoinformatic methods for predicting interference in drug of abuse/toxicology immunoassaysIncreased diversity of libraries from libraries: chemoinformatic analysis of bis-diazacyclic libraries.Cross-reactivity of steroid hormone immunoassays: clinical significance and two-dimensional molecular similarity predictionIdentification of novel antimalarial chemotypes via chemoinformatic compound selection methods for a high-throughput screening program against the novel malarial target, PfNDH2: increasing hit rate via virtual screening methods.Dunn's index for cluster tendency assessment of pharmacological data sets.How similar are those molecules after all? Use two descriptors and you will have three different answers.Molecular scaffold analysis of natural products databases in the public domain.
P2860
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P2860
Molecular similarity: a key technique in molecular informatics.
description
2004 nî lūn-bûn
@nan
2004 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2004 թվականի հոտեմբերին հրատարակված գիտական հոդված
@hy
2004年の論文
@ja
2004年論文
@yue
2004年論文
@zh-hant
2004年論文
@zh-hk
2004年論文
@zh-mo
2004年論文
@zh-tw
2004年论文
@wuu
name
Molecular similarity: a key technique in molecular informatics.
@ast
Molecular similarity: a key technique in molecular informatics.
@en
type
label
Molecular similarity: a key technique in molecular informatics.
@ast
Molecular similarity: a key technique in molecular informatics.
@en
prefLabel
Molecular similarity: a key technique in molecular informatics.
@ast
Molecular similarity: a key technique in molecular informatics.
@en
P356
P1476
Molecular similarity: a key technique in molecular informatics.
@en
P2093
Robert C Glen
P304
P356
10.1039/B409813G
P577
2004-10-14T00:00:00Z