About: Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors

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rdf:type	Item
description	article (en) հոդված (hy) wetenschappelijk artikel (nl) наукова стаття, опублікована в травні 2002 (uk) im Mai 2002 veröffentlichter wissenschaftlicher Artikel (de)
publication date	wds:Q58627655-B279D554-76A7-43AB-A03D-AD61367F81DF
publication date	2002-05-01 00:00:00Z (xsd:dateTime)
author name string	wds:Q58627655-B65ABF7D-D289-45BC-BE70-A77716B3F60D
author name string	Manuela Pavan
rdfs:label	Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors (en) Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors (nl)
skos:prefLabel	Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors (en) Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors (nl)
name	Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors (en) Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors (nl)
author	wds:Q58627655-0BF5F125-A057-47B0-919A-6483F3C27D3E wds:Q58627655-21066A71-9AC3-47B4-AEC5-17BCCD3FB34A
author	Roberto Todeschini Viviana Consonni
title	wds:Q58627655-BA979D47-B1E6-460D-8126-77E4885B52C0
title	Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors (en)
page(s)	wds:Q58627655-8397A841-6D10-4279-88FF-79C56749DCCD
page(s)	682-692
instance of	wds:Q58627655-8D9640E6-1663-4D19-A30C-9D13CCF6C13D
instance of	scholarly article
PubMed ID	wds:Q58627655-8F79FA00-C3C7-4055-AF89-B7745999DDDD
PubMed ID	http://rdf.ncbi.nlm.nih.gov/pubchem/reference/12086530
PubMed ID	12086530
DBLP publication ID	wds:Q58627655-643BF5F9-EE22-464D-9CE6-922CE572D433
DBLP publication ID	https://dblp.org/rec/journals/jcisd/ConsonniTP02
DBLP publication ID	journals/jcisd/ConsonniTP02
published in	wds:Q58627655-40E22BE3-1D3D-4F9C-B9F6-743A947C1233
published in	Journal of Chemical Information and Computer Sciences
issue	wds:Q58627655-1CD0527E-CF07-4811-A976-7C5A1E0AA4F9
volume	wds:Q58627655-2420A247-03B3-4072-B884-B48E1DC96098
issue	3
volume	42
DOI	wds:Q58627655-DBC9095B-5348-4FE8-BFFC-7A61F2FCCD9B
DOI	http://dx.doi.org/10.1021/CI015504A
DOI	10.1021/CI015504A
is about of	https://www.wikidata.org/wiki/Special:EntityData/Q58627655
is cites work of	A structure-based QSAR and docking study on imidazo[1,5-a][1,2,4]-triazolo[1,5-d][1,4,]benzodiazepines as Selective GABA(A) α5 inverse agonists. PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse. QSAR study of skin sensitization using local lymph node assay data Computational neural network analysis of the affinity of lobeline and tetrabenazine analogs for the vesicular monoamine transporter-2 Modeling liver-related adverse effects of drugs using knearest neighbor quantitative structure-activity relationship method Identification in silico and in vitro of novel trypanosomicidal drug-like compounds Modeling of acetylcholinesterase inhibition by tacrine analogues using Bayesian-regularized Genetic Neural Networks and ensemble averaging. 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Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Me QSAR classification models for the screening of the endocrine-disrupting activity of perfluorinated compounds. Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations Novel PSO-MLR Algorithm to Predict the Chromatographic Retention Behaviors of Natural Compounds ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues. Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β. Quantitative structure-property relationship studies of migration index in microemulsion electrokinetic chromatography using artificial neural network Bond-based 2D TOMOCOMD-CARDD approach for drug discovery: aiding decision-making in ‘in silico’ selection of new lead tyrosinase inhibitors Statistical learning approach for predicting specific pharmacodynamic, pharmacokinetic, or toxicological properties of pharmaceutical agents Discovery and evaluation of asymmetrical monocarbonyl analogs of curcumin as anti-inflammatory agents Computer tools in the discovery of HIV-1 integrase inhibitors Quantitative structure property relationship study of the electrophoretic mobilities of some benzoic acids derivatives in different carrier electrolyte compositions Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants. New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists. Quantitative structure-activity relationship analysis of a series of human renal organic anion transporter inhibitors. Trends in information theory-based chemical structure codification Novel global and local 3D atom-based linear descriptors of the Minkowski distance matrix: theory, diversity–variability analysis and QSPR applications Computer-aided Discovery of Peptides that Specifically Attack Bacterial Biofilms. A SAR and QSAR study of new artemisinin compounds with antimalarial activity In Silico Prediction of Caco-2 Cell Permeability by a Classification QSAR Approach Establishing Consistent van der Waals Volumes of Polyatomic Ions from Crystal Structures Docking and quantitative structure-activity relationship studies for sulfonyl hydrazides as inhibitors of cytosolic human branched-chain amino acid aminotransferase Development of Multi-Target Chemometric Models for the Inhibition of Class I PI3K Enzyme Isoforms: A Case Study Using QSAR-Co Tool Comparative performance of descriptors in a multiple linear and Kriging models: a case study on the acute toxicity of organic chemicals to algae Scaffold-Hopping from Synthetic Drugs by Holistic Molecular Representation Target-based drug discovery through inversion of quantitative structure-drug-property relationships and molecular simulation: CA IX-sulphonamide complexes QSAR methods for the discovery of new inflammatory bowel disease drugs Use of alignment-free molecular descriptors in diversity analysis and optimal sampling of molecular libraries Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database. Discovery of Novel Trichomonacidals Using LDA-Driven QSAR Models and Bond-Based Bilinear Indices as Molecular Descriptors QSARs and activity predicting models for competitive inhibitors of adenosine deaminase. QSAR prediction of the competitive interaction of emerging halogenated pollutants with human transthyretin. Bond-based 2D quadratic fingerprints in QSAR studies: virtual and in vitro tyrosinase inhibitory activity elucidation Structural requirements of isoquinolones as novel selective c-Jun N-terminal kinase 1 inhibitors: 2D and 3D QSAR analyses. Structure-activity relationship analysis of carbobicyclo and oxabicyclo succinimide analogs as potential androgen receptor antagonists. Descriptors from Molecular Geometry

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