Simplified molecular input line entry system-based: QSAR modelling for MAP kinase-interacting protein kinase (MNK1)

Large-scale QSAR study of aromatase inhibitors using SMILES-based descriptors

(2014) Apilak Worachartcheewan et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

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

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

2D QSAR studies of several potent aminopyridine, anilinopyrimidine and pyridine carboxamide-based JNK inhibitors

(2012) AK Bothra et al.   INDIAN JOURNAL OF PHARMACEUTICAL SCIENCES

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

Further exploring rm2 metrics for validation of QSPR models

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

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

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

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

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

QSAR modeling of measured binding affinity for fullerene-based HIV-1 PR inhibitors by CORAL

(2010) Alla P. Toropova et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

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

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

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

(2010) Alla Toropova et al.   Open Chemistry

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

QSAR Studies of CYP2D6 Inhibitor Aryloxypropanolamines Using 2D and 3D Descriptors

(2009) Partha Pratim Roy et al.   Chemical Biology & Drug Design