Ab initio calculations on iron-porphyrin model systems for intermediates in the oxidative cycle of cytochrome P450s. - Marcel J. de Groot; Remco W. A. Havenith; H. Maarten Vinkers; Renate Zwaans; Nico P. E. Vermeulen; Joop H. van Lenthe (J. Comput. Aided Mol. Des., 1998)

New Molecular Descriptors Based on Local Properties at the Molecular Surface and a Boiling-Point Model Derived from Them. - Bernd Ehresmann; Marcel J. de Groot; Alexander Alex; Timothy Clark (J. Chem. Inf. Model., 2004)

Surface-Integral QSPR Models: Local Energy Properties. - Bernd Ehresmann; Marcel J. de Groot; Timothy Clark (J. Chem. Inf. Model., 2005)

Pharmacophoric Fingerprint Method (TOPP) for 3D-QSAR Modeling: Application to CYP2D6 Metabolic Stability. - Simone Sciabola; Iñaki Morao; Marcel J. de Groot (J. Chem. Inf. Model., 2007)

Predicting Penetration Across the Blood-Brain Barrier from Simple Descriptors and Fragmentation Schemes. - Yuan H. Zhao; Michael H. Abraham; Adam Ibrahim; Paul V. Fish; Susan Cole; Mark L. Lewis; Marcel J. de Groot; Derek P. Reynolds (J. Chem. Inf. Model., 2007)