QSAR as a random event: a case of NOAEL

Application of physiologically-based toxicokinetic modelling in oral-to-dermal extrapolation of threshold doses of cosmetic ingredients

(2014) M. Gajewska et al.   TOXICOLOGY LETTERS

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage by means of various TiO2 nanoparticles

(2013) Alla P. Toropova et al.   CHEMOSPHERE

QSAR as a random event: Modeling of nanoparticles uptake in PaCa2 cancer cells

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

SMILES-based quantitative structure–property relationships for half-wave potential of N-benzylsalicylthioamides

(2013) Karel Nesmerak et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

SMILES-based QSAR model for arylpiperazines as high-affinity 5-HT1A receptor ligands using CORAL

(2013) Aleksandar M. Veselinović et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

CORAL software: Prediction of carcinogenicity of drugs by means of the Monte Carlo method

(2013) Alla P. Toropova et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Subchronic Oral and Inhalation Toxicities: a Challenging Attempt for Modeling and Prediction

(2013) Dimaitar A. Dobchev et al.   Molecular Informatics

SMILES-Based QSAR Models for the Calcium Channel-Antagonistic Effect of 1,4-Dihydropyridines

(2012) Aleksandar M. Veselinović et al.   ARCHIV DER PHARMAZIE

Introduction of rm2(rank) metric incorporating rank-order predictions as an additional tool for validation of QSAR/QSPR models

(2012) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Electrotopological State Atom (E-State) Index in Drug Design, QSAR, Property Prediction and Toxicity Assessment

(2012) Kunal Roy et al.   Current Computer-Aided Drug Design

QSAR treatment on a new class of triphenylmethyl-containing compounds as potent anticancer agents

(2011) Laverne M.A. Mullen et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Comparative QSARs for antimalarial endochins: Importance of descriptor-thinning and noise reduction prior to feature selection

(2011) Probir Kumar Ojha et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR on aryl-piperazine derivatives with activity on malaria

(2011) Emmanuel Ibezim et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

(2011) Juan Garro Martinez et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Comparative Studies on Some Metrics for External Validation of QSPR Models

(2011) Kunal Roy et al.   Journal of Chemical Information and Modeling

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

(2011) A. P. Toropova et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A comparative QSAR on 1,2,5-thiadiazolidin-3-one 1,1-dioxide compounds as selective inhibitors of human serine proteinases

(2011) Javier García et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Chronic oral LOAEL prediction by using a commercially available computational QSAR tool

(2010) Bernd Rupp et al.   ARCHIVES OF TOXICOLOGY

Ligand - based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks

(2010) Antreas Afantitis et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Relation between second and third geometric-arithmetic indices of trees

(2010) Boris Furtula et al.   JOURNAL OF CHEMOMETRICS

Computational analysis for hepatic safety signals of constituents present in botanical extracts widely used by women in the United States for treatment of menopausal symptoms

(2010) Yun-Jan Wang et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

A Novel Two-Step Hierarchical Quantitative Structure–Activity Relationship Modeling Work Flow for Predicting Acute Toxicity of Chemicals in Rodents

(2009) Hao Zhu et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

QSPR modeling bioconcentration factor (BCF) by balance of correlations

(2009) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Modeling Oral Rat Chronic Toxicity

(2008) Paolo Mazzatorta et al.   Journal of Chemical Information and Modeling

Exploring the impact of size of training sets for the development of predictive QSAR models

(2007) Partha Pratim Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS