QSPR models for estimating retention in HPLC with the p solute polarity parameter based on the Monte Carlo method

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

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

OCWLGI Descriptors: Theory and Praxis

(2013) Andrey Toropov et al.   Current Computer-Aided Drug Design

Chemical Graphs, Molecular Matrices and Topological Indices in Chemoinformatics and Quantitative Structure-Activity Relationships§

(2013) Ovidiu Ivanciuc   Current Computer-Aided Drug Design

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: QSPRs of enthalpies of formation of organometallic compounds

(2013) A. P. Toropova et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

CORAL: QSPR model of water solubility based on local and global SMILES attributes

(2012) Andrey A. Toropov et al.   CHEMOSPHERE

Coral: QSPR modeling of rate constants of reactions between organic aromatic pollutants and hydroxyl radical

(2012) A. A. Toropov et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The definition of the molecular structure for potential anti-malaria agents by the Monte Carlo method

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

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

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

Quantitative Correlation of Physical and Chemical Properties with Chemical Structure: Utility for Prediction

(2010) Alan R. Katritzky et al.   CHEMICAL REVIEWS

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

Replacement Method and Enhanced Replacement Method Versus the Genetic Algorithm Approach for the Selection of Molecular Descriptors in QSPR/QSAR Theories

(2010) Andrew G. Mercader et al.   Journal of Chemical Information and Modeling

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

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

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

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

Development and Evaluation of a QSPR Model for the Prediction of Diamagnetic Susceptibility

(2007) Antreas Afantitis et al.   Quantitative structure-activity relationships & combinatorial science