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

SMILES-based QSPR model for half-wave potentials of 1-phenyl-5-benzyl-sulfanyltetrazoles using CORAL

(2012) Andrey A. Toropov et al.   CHEMICAL PHYSICS LETTERS

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

coral Software: QSAR for Anticancer Agents

(2011) Emilio Benfenati et al.   Chemical Biology & Drug Design

Further exploring rm2 metrics for validation of QSPR models

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

A new quantitative structure–property relationship model to predict bioconcentration factors of polychlorinated biphenyls (PCBs) in fishes using E-state index and topological descriptors

(2011) Eduardo Borges de Melo   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

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 Study and Molecular Design of Open-Chain Enaminones as Anticonvulsant Agents

(2011) Juan Garro Martinez et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

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

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

Application of electron conformational–genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction

(2011) Nazmiye Geçen et al.   JOURNAL OF MOLECULAR MODELING

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

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

New QSPR study for the prediction of aqueous solubility of drug-like compounds

(2008) Pablo R. Duchowicz et al.   BIOORGANIC & MEDICINAL CHEMISTRY

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

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