Monte Carlo QSAR models for predicting organophosphate inhibition of acetycholinesterase

QSAR model as a random event: A case of rat toxicity

(2015) Alla P. Toropova et al.   BIOORGANIC & MEDICINAL CHEMISTRY

QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method

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

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

Some case studies on application of “rm2” metrics for judging quality of quantitative structure-activity relationship predictions: Emphasis on scaling of response data

(2013) Kunal Roy et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

Quantitative structure–activity relationships for organophosphates binding to acetylcholinesterase

(2012) Christopher D. Ruark et al.   ARCHIVES OF TOXICOLOGY

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: Building up the model for bioconcentration factor and defining it’s applicability domain

(2011) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL 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

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

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

Additive SMILES-based optimal descriptors in QSAR modelling bee toxicity: Using rare SMILES attributes to define the applicability domain

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

Predicting Antimicrobial Drugs and Targets with the MARCH-INSIDE Approach

(2008) Humberto Gonzalez-Diaz et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

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

QSPR modeling of octanol/water partition coefficient for vitamins by optimal descriptors calculated with SMILES

(2007) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Management of acute organophosphorus pesticide poisoning

(2007) Michael Eddleston et al.   LANCET