CORAL: Quantitative structure-activity relationship models for estimating toxicity of organic compounds in rats

Co-evolutions of correlations for QSAR of toxicity of organometallic and inorganic substances: An unexpected good prediction based on a model that seems untrustworthy

(2011) A.P. Toropova et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Multi-target spectral moment QSAR versus ANN for antiparasitic drugs against different parasite species

(2010) Francisco J. Prado-Prado et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Anti-T. cruzi activities and QSAR studies of 3-arylquinoxaline-2-carbonitrile di-N-oxides

(2010) Esther Vicente et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes

(2010) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

QSPR modeling of octanol/water partition coefficient of antineoplastic agents by balance of correlations

(2010) Andrey A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Chemometric modeling, docking and in silico design of triazolopyrimidine-based dihydroorotate dehydrogenase inhibitors as antimalarials

(2010) Probir Kumar Ojha et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

A new bioconcentration factor model based on SMILES and indices of presence of atoms

(2010) A.P. Toropova et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

(2010) Indrani Mitra et al.   MOLECULAR SIMULATION

QSAR with quantum topological molecular similarity indices: toxicity of aromatic aldehydes toTetrahymena pyriformis

(2010) S. Kar et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy

(2010) Alla Toropova et al.   Open Chemistry

A segmented principal component analysis–regression approach to quantitative structure–activity relationship modeling

(2009) Bahram Hemmateenejad et al.   ANALYTICA CHIMICA ACTA

On two types of geometric–arithmetic index

(2009) Bo Zhou et al.   CHEMICAL PHYSICS LETTERS

Quantitative Structure-Activity Relationship (QSAR) Modeling of Human Blood : Air Partitioning with Proper Statistical Methods and Validation

(2009) Subhash C. Basak et al.   CHEMISTRY & BIODIVERSITY

Quantitative structure-activity relationship modeling of the toxicity of organothiophosphate pesticides to Daphnia magna and Cyprinus carpio

(2009) Elton Zvinavashe et al.   CHEMOSPHERE

Development of QSAR models for predicting hepatocarcinogenic toxicity of chemicals

(2009) Ilaria Massarelli et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis

(2009) Juan Alberto Castillo-Garit et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

(2009) Supratik Kar et al.   JOURNAL OF HAZARDOUS MATERIALS

3D QSAR based on conceptual DFT molecular fields: Antituberculotic activity

(2009) Sofie Van Damme et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations

(2009) A. A. Toropov et al.   MOLECULAR DIVERSITY

QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors

(2009) A. A. Toropov et al.   MOLECULAR DIVERSITY

Testing computational toxicology models with phytochemicals

(2009) Luis G. Valerio et al.   MOLECULAR NUTRITION & FOOD RESEARCH

QSTR with extended topochemical atom (ETA) indices. 11. Comparative QSAR of acute NSAID cytotoxicity in rat hepatocytes using chemometric tools

(2009) Kunal Roy et al.   MOLECULAR SIMULATION

Multi-wavelength spectrophotometric determination of acidity constant of some newly synthesized Schiff bases and their QSPR study

(2009) Bahram Hemmateenejad et al.   SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY

QSAR modeling of acute toxicity by balance of correlations

(2008) Andrey A. Toropov et al.   BIOORGANIC & MEDICINAL CHEMISTRY

QSAR Models for Predicting in Vivo Aquatic Toxicity of Chlorinated Alkanes to Fish

(2008) Elton Zvinavashe et al.   CHEMICAL RESEARCH IN TOXICOLOGY

A novel QSAR model for predicting the inhibition of CXCR3 receptor by 4-N-aryl-[1,4] diazepane ureas

(2008) Antreas Afantitis et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

QSAR: dead or alive?

(2008) Arthur M. Doweyko   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Development of quantitative structure–activity relationship (QSAR) models to predict the carcinogenic potency of chemicals

(2008) Raghuraman Venkatapathy et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

The Trouble with QSAR (or How I Learned To Stop Worrying and Embrace Fallacy)

(2007) Stephen R. Johnson   Journal of Chemical Information and Modeling

On Some Aspects of Variable Selection for Partial Least Squares Regression Models

(2007) Partha Pratim Roy et al.   Quantitative structure-activity relationships & combinatorial science