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

On the Use of the Metric rm 2 as an Effective Tool for Validation of QSAR Models in Computational Drug Design and Predictive Toxicology

(2012) K. Roy et al.   MINI-REVIEWS IN MEDICINAL 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

Comparison of SMILES and molecular graphs as the representation of the molecular structure for QSAR analysis for mutagenic potential of polyaromatic amines

(2011) A.A. Toropov 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

Ligand and Structure Based Virtual Screening Strategies for Hit-Finding and Optimization of Hepatitis C Virus (HCV) Inhibitors

(2011) G. Melagraki et al.   CURRENT MEDICINAL CHEMISTRY

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

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

Investigating the influence of data splitting on the predictive ability of QSAR/QSPR models

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

QSAR modeling of anxiolytic activity taking into account the presence of keto- and enol-tautomers by balance of correlations with ideal slopes

(2011) Alla. Toropova et al.   Open 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

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

Exploring quantitative structure–activity relationship studies of antioxidant phenolic compounds obtained from traditional Chinese medicinal plants

(2010) Indrani Mitra et al.   MOLECULAR SIMULATION

QSAR modeling of acute toxicity by balance of correlations

(2008) Andrey A. Toropov et al.   BIOORGANIC & MEDICINAL CHEMISTRY