Direct QSPR: the most efficient way of predicting organic carbon/water partition coefficient (log K OC) for polyhalogenated POPs

Combinatorial × Computational × Cheminformatics (C3) Approach to Characterization of Congeneric Libraries of Organic Pollutants

(2012) Maciej Haranczyk et al.   Journal of Chemical Information and Modeling

QSAR Modeling is not “Push a Button and Find a Correlation”: A Case Study of Toxicity of (Benzo-)triazoles on Algae

(2012) Paola Gramatica et al.   Molecular Informatics

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

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

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

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

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

ConGENER – A Tool for Modeling of the Congeneric Sets of Environmental Pollutants

(2008) Maciej Haranczyk et al.   Quantitative structure-activity relationships & combinatorial science