Monte Carlo Method-Based QSAR Modeling of Penicillins Binding to Human Serum Proteins

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

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

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

(2013) Andrey A. Toropov et al.   CHEMOSPHERE

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

(2013) Ovidiu Ivanciuc   Current Computer-Aided Drug Design

Evolution of Graph Theory-Based QSAR Methods and their Applications to the Search for New Antibacterial Agents

(2013) Alejandro Speck-Planche et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

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

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

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

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

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

4D-QSAR analysis and pharmacophore modeling: Electron conformational-genetic algorithm approach for penicillins

(2011) Ersin Yanmaz et al.   BIOORGANIC & 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

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

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

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

Beta-lactams and Beta-lactamase-inhibitors in current- or potential-clinical practice: A comprehensive update

(2009) M. Shahid et al.   CRITICAL REVIEWS IN MICROBIOLOGY

Antibiotics for Emerging Pathogens

(2009) M. A. Fischbach et al.   SCIENCE

The importance of the domain of applicability in QSAR modeling

(2008) Shane Weaver et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

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