Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides

Conformation-independent QSAR on c-Src tyrosine kinase inhibitors

(2014) Nieves C. Comelli et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Study on the antagonists for the orphan G protein-coupled receptor GPR55 by quantitative structure–activity relationship

(2014) Fang-Fang Deng et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: The case of a group of ZnO and TiO2 nanoparticles

(2014) Alla P. Toropova et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Combined molecular docking, molecular dynamics simulation and quantitative structure–activity relationship study of pyrimido[1,2-c][1,3]benzothiazin-6-imine derivatives as potent anti-HIV drugs

(2014) Fangfang Deng et al.   JOURNAL OF MOLECULAR STRUCTURE

QSAR Study of H1N1 Neuraminidase Inhibitors from Influenza a Virus

(2014) Apilak Worachartcheewan et al.   Letters in Drug Design & Discovery

QSPR modelling of dielectric constants of π-conjugated organic compounds by means of the CORAL software

(2014) P.G.R. Achary   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Simplified molecular input line entry system-based optimal descriptors: QSAR modelling for voltage-gated potassium channel subunit Kv7.2

(2014) P. Ganga Raju Achary   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

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

Optimal descriptor as a translator of eclectic data into endpoint prediction: Mutagenicity of fullerene as a mathematical function of conditions

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

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

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

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

CORAL: Models of toxicity of binary mixtures

(2012) Alla P. Toropova et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

Novel application of the CORAL software to model cytotoxicity of metal oxide nanoparticles to bacteria Escherichia coli

(2012) Andrey A. Toropov et al.   CHEMOSPHERE

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

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

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

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

(2011) Tomasz Puzyn et al.   Nature Nanotechnology

Classification NanoSAR Development for Cytotoxicity of Metal Oxide Nanoparticles

(2011) Rong Liu et al.   Small

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

CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

(2010) Alla P. Toropova et al.   MOLECULAR DIVERSITY

Nano meets bio at the interface

(2010) Jerzy Leszczynski   Nature Nanotechnology

QSAR modelling toxicity toward rats of inorganic substances by means of CORAL

(2010) Alla Toropova et al.   Open Chemistry