Use of quasi-SMILES to model biological activity of “micelle–polymer” samples

Development of a Sigma-2 Receptor affinity filter through a Monte Carlo based QSAR analysis

(2017) Antonio Rescifina et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method

(2017) Dušan Sokolović et al.   MEDICINAL CHEMISTRY RESEARCH

Simplified molecular input line entry system-based descriptors in QSAR modeling for HIV-protease inhibitors

(2016) Md Ataul Islam et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSPR between molecular structures of polymers and micellar properties based on block unit autocorrelation (BUA) descriptors

(2016) Wensheng Wu et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR modeling of bis-quinolinium and bis-isoquinolinium compounds as acetylcholine esterase inhibitors based on the Monte Carlo method—the implication for Myasthenia gravis treatment

(2016) Dušan Sokolović et al.   MEDICINAL CHEMISTRY RESEARCH

QSPR studies on refractive indices of structurally heterogeneous polymers

(2015) Pablo R. Duchowicz et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Quasi-SMILES and nano-QFAR: United model for mutagenicity of fullerene and MWCNT under different conditions

(2015) Andrey A. Toropov et al.   CHEMOSPHERE

The Monte Carlo Method Based on Eclectic Data as an Efficient Tool for Predictions of Endpoints for Nanomaterials - Two Examples of Application

(2015) Andrey Toropov et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

QSAR modeling of the antimicrobial activity of peptides as a mathematical function of a sequence of amino acids

(2015) Mariya A. Toropova et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Monte Carlo method based QSAR modeling of maleimide derivatives as glycogen synthase kinase-3β inhibitors

(2015) Jelena V. Živković et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Application of SMILES Notation Based Optimal Descriptors in Drug Discovery and Design

(2015) Aleksandar Veselinovic et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Predicting the cytotoxicity of ionic liquids using QSAR model based on SMILES optimal descriptors

(2015) Abdolmohammad Ghaedi   JOURNAL OF MOLECULAR LIQUIDS

In Silico Assessment of the Acute Toxicity of Chemicals: Recent Advances and New Model for Multitasking Prediction of Toxic Effect

(2015) Valeria Kleandrova et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Large-scale structure-activity relationship study of hepatitis C virus NS5B polymerase inhibition using SMILES-based descriptors

(2015) Apilak Worachartcheewan et al.   MOLECULAR DIVERSITY

A quasi-QSPR modelling for the photocatalytic decolourization rate constants and cellular viability (CV%) of nanoparticles by CORAL

(2015) A.P. Toropova et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

QSAR model based on SMILES of inhibitory rate of 2, 3-diarylpropenoic acids on AKR1C3

(2014) Qian Li et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Optimal descriptors as a tool to predict the thermal decomposition of polymers

(2014) Alla P. Toropova et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

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

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

Rational drug design for anti-cancer chemotherapy: Multi-target QSAR models for the in silico discovery of anti-colorectal cancer agents

(2012) Alejandro Speck-Planche et al.   BIOORGANIC & MEDICINAL CHEMISTRY

CORAL: Models of toxicity of binary mixtures

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

QSAR modeling of endpoints for peptides which is based on representation of the molecular structure by a sequence of amino acids

(2012) Andrey A. Toropov et al.   STRUCTURAL CHEMISTRY