Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors
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QSAR study of skin sensitization using local lymph node assay dataExamining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasetsPrediction of inhibitory activity of epidermal growth factor receptor inhibitors using grid search-projection pursuit regression methodMass spectrometry based identification of geometric isomers during metabolic stability study of a new cytotoxic sulfonamide derivatives supported by quantitative structure-retention relationshipsComparative QSAR analyses of competitive CYP2C9 inhibitors using three-dimensional molecular descriptors.Bond-based 3D-chiral linear indices: theory and QSAR applications to central chirality codification.Atom- and bond-based 2D TOMOCOMD-CARDD approach and ligand-based virtual screening for the drug discovery of new tyrosinase inhibitors.Modelling of cytotoxicity data (CC50) of anti-HIV 1-[5-chlorophenyl) sulfonyl]-1H-pyrrole derivatives using calculated molecular descriptors and Levenberg-Marquardt artificial neural network.Developing a Suitable Model for Water Uptake for Biodegradable Polymers Using Small Training Sets.In Silico Prediction of Caco-2 Cell Permeability by a Classification QSAR Approach.Computer tools in the discovery of HIV-1 integrase inhibitorsThe contribution of GPR98 and DFNB31 genes to a Spanish Usher syndrome type 2 cohort.QSAR methods for the discovery of new inflammatory bowel disease drugs.Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review.Optimizing the macrocyclic diterpenic core toward the reversal of multidrug resistance in cancer.Identification in silico and in vitro of novel trypanosomicidal drug-like compounds.Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark Databases.Models for prediction of (V)600(E)BRAF and melanoma cells growth inhibitory activities of pyridoimidazolones.Receptor- and ligand-based study of fullerene analogues: comprehensive computational approach including quantum-chemical, QSAR and molecular docking simulations.QSAR studies on aminothiazole derivatives as aurora a kinase inhibitors.Bond-based 2D quadratic fingerprints in QSAR studies: virtual and in vitro tyrosinase inhibitory activity elucidation.Extraction, separation and quantitative structure-retention relationship modeling of essential oils in three herbs.Bond-based linear indices of the non-stochastic and stochastic edge-adjacency matrix. 1. Theory and modeling of ChemPhys properties of organic molecules.Development of a QSAR model for predicting aqueous reaction rate constants of organic chemicals with hydroxyl radicals.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.Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β.Design of novel antituberculosis compounds using graph-theoretical and substructural approaches.QSAR classification models for the screening of the endocrine-disrupting activity of perfluorinated compounds.Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse.Prediction of water-phosphatidylcholine membrane partition coefficient of some drugs from their molecular structures.Structure-based QSAR, molecule design and bioassays of protease-activated receptor 1 inhibitors.Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants.ST-scale as a novel amino acid descriptor and its application in QSAM of peptides and analogues.QSAR prediction of the competitive interaction of emerging halogenated pollutants with human transthyretin.Identification of electronic and structural descriptors of adenosine analogues related to inhibition of leishmanial glyceraldehyde-3-phosphate dehydrogenase.Quantitative structure-activity relationship analysis of a series of human renal organic anion transporter inhibitors.The use of Bayesian nonlinear regression techniques for the modelling of the retention behaviour of volatile components of Artemisia species.Structural requirements of isoquinolones as novel selective c-Jun N-terminal kinase 1 inhibitors: 2D and 3D QSAR analyses.Novel coumarin-based tyrosinase inhibitors discovered by OECD principles-validated QSAR approach from an enlarged, balanced database.Modeling of acetylcholinesterase inhibition by tacrine analogues using Bayesian-regularized Genetic Neural Networks and ensemble averaging.
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Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors
description
article
@en
im Mai 2002 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в травні 2002
@uk
name
Structure/Response Correlation ...... Novel 3D Molecular Descriptors
@en
Structure/Response Correlation ...... Novel 3D Molecular Descriptors
@nl
type
label
Structure/Response Correlation ...... Novel 3D Molecular Descriptors
@en
Structure/Response Correlation ...... Novel 3D Molecular Descriptors
@nl
prefLabel
Structure/Response Correlation ...... Novel 3D Molecular Descriptors
@en
Structure/Response Correlation ...... Novel 3D Molecular Descriptors
@nl
P356
P1476
Structure/response correlation ...... novel 3D molecular descriptors
@en
P2093
Manuela Pavan
P304
P356
10.1021/CI015504A
P577
2002-05-01T00:00:00Z