Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
about
How drugs get into cells: tested and testable predictions to help discriminate between transporter-mediated uptake and lipoidal bilayer diffusionDrug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening MethodologiesStructure and dynamics of molecular networks: a novel paradigm of drug discovery: a comprehensive reviewWhy is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?Filtered circular fingerprints improve either prediction or runtime performance while retaining interpretabilityWeb-based 3D-visualization of the DrugBank chemical spaceA 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 screeningIn silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulatorsChemical probes that competitively and selectively inhibit Stat3 activationiGPCR-drug: a web server for predicting interaction between GPCRs and drugs in cellular networkingAsymmetric clustering index in a case study of 5-HT1A receptor ligandsAcyclovir Has Low but Detectable Influence on HLA-B*57:01 Specificity without Inducing Hypersensitivity.Using C. elegans Forward and Reverse Genetics to Identify New Compounds with Anthelmintic ActivityMetMaxStruct: A Tversky-Similarity-Based Strategy for Analysing the (Sub)Structural Similarities of Drugs and Endogenous MetabolitesA miRNA-driven inference model to construct potential drug-disease associations for drug repositioningPathway analysis for drug repositioning based on public database miningiEzy-drug: a web server for identifying the interaction between enzymes and drugs in cellular networkingEarly repositioning through compound set enrichment analysis: a knowledge-recycling strategy.Classification of anti-HIV compounds using counterpropagation artificial neural networks and decision trees.Lessons learnt from assembling screening libraries for drug discovery for neglected diseases.Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors.Design, selection, and evaluation of a general kinase-focused library.Identification, structure-activity relationships and molecular modeling of potent triamine and piperazine opioid ligands.A multi-fingerprint browser for the ZINC databaseEfficient hit-finding approaches for histone methyltransferases: the key parameters.Quantitatively integrating molecular structure and bioactivity profile evidence into drug-target relationship analysisHSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithmSignificance estimation for sequence-based chemical similarity searching (PhAST) and application to AuroraA kinase inhibitors.Virtual screening of chemical libraries for drug discovery.Structure-based systems biology for analyzing off-target bindingAnalysis of multiple compound-protein interactions reveals novel bioactive moleculesLIGSIFT: an open-source tool for ligand structural alignment and virtual screeningExploiting drug-disease relationships for computational drug repositioning.CFam: a chemical families database based on iterative selection of functional seeds and seed-directed compound clustering.A novel descriptor based on atom-pair propertiesDrug Signature-based Finding of Additional Clinical Use of LC28-0126 for Neutrophilic Bronchial Asthma.Screening Outside the Catalytic Site: Inhibition of Macromolecular Inter-actions Through Structure-Based Virtual Ligand Screening Experiments.ScafBank: a public comprehensive Scaffold database to support molecular hopping.
P2860
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P2860
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches
description
2007 nî lūn-bûn
@nan
2007 թուականի Մարտին հրատարակուած գիտական յօդուած
@hyw
2007 թվականի մարտին հրատարակված գիտական հոդված
@hy
2007年の論文
@ja
2007年論文
@yue
2007年論文
@zh-hant
2007年論文
@zh-hk
2007年論文
@zh-mo
2007年論文
@zh-tw
2007年论文
@wuu
name
Molecular similarity analysis ...... mitations and novel approaches
@ast
Molecular similarity analysis ...... mitations and novel approaches
@en
Molecular similarity analysis ...... mitations and novel approaches
@nl
type
label
Molecular similarity analysis ...... mitations and novel approaches
@ast
Molecular similarity analysis ...... mitations and novel approaches
@en
Molecular similarity analysis ...... mitations and novel approaches
@nl
prefLabel
Molecular similarity analysis ...... mitations and novel approaches
@ast
Molecular similarity analysis ...... mitations and novel approaches
@en
Molecular similarity analysis ...... mitations and novel approaches
@nl
P3181
P1433
P1476
Molecular similarity analysis ...... mitations and novel approaches
@en
P2093
Hanna Eckert
P304
P3181
P356
10.1016/J.DRUDIS.2007.01.011
P407
P577
2007-03-01T00:00:00Z