CORAL: QSPR models for solubility of [C60] and [C70] fullerene derivatives

Material Solubility-Photovoltaic Performance Relationship in the Design of Novel Fullerene Derivatives for Bulk Heterojunction Solar Cells

(2009) Pavel A. Troshin et al.   ADVANCED FUNCTIONAL MATERIALS

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

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

Additive SMILES-Based Carcinogenicity Models: Probabilistic Principles in the Search for Robust Predictions

(2009) Andrey Toropov et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

QSPR-based estimation of the atmospheric persistence for chloronaphthalene congeners

(2008) Tomasz Puzyn et al.   ATMOSPHERIC ENVIRONMENT

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

Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors

(2008) Serdar Durdagi et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

QSPR modeling for enthalpies of formation of organometallic compounds by means of SMILES-based optimal descriptors

(2008) A.A. Toropov et al.   CHEMICAL PHYSICS LETTERS

The effect of nitroaromatics’ composition on their toxicity in vivo: Novel, efficient non-additive 1D QSAR analysis

(2008) V.E. Kuz’min et al.   CHEMOSPHERE

How Do the Partitioning Properties of Polyhalogenated POPs Change When Chlorine Is Replaced with Bromine?

(2008) Tomasz Puzyn et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A Molecular‐Based Model for Prediction of Solubility of C60Fullerene in Various Solvents

(2008) Farhad Gharagheizi et al.   FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES

Calculation of Quantum-Mechanical Descriptors for QSPR at the DFT Level: Is It Necessary?

(2008) Tomasz Puzyn et al.   Journal of Chemical Information and Modeling

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