Drug Design - Empirical Estimation of Atomic, Bond and Molecule Properties

Overview

A series of empirical methods were developed in order to calculate fundamental electronic and energy effects in organic compounds:

  • charge distribution
  • inductive effect
  • resonance effect
  • polarizability
  • bond dissociation energy
  • heats of formation

These methods have been integrated into the system PETRA (Parameter Estimation for the Treatment of Reactivity Applications).

Physical, chemical and biological properties can be calculated and correlated with the obtained parameters. Statistical and pattern recognition methods are used to determine relations between structure and the examined property.

Publications

J. Gasteiger, M. Marsili
Iterative Partial Equalization of Orbital - Electronegativity - A Rapid Access to Atomic Charges.
Tetrahedron, 1980, 36, 3219-3228.

J. Gasteiger, H. Saller
Berechnung der Ladungsverteilung in konjugierten Systemen durch eine Quantifizierung des Mesomeriekonzeptes.
Angew. Chem., 1985, 97, 699-701.
Calculation of the Charge Distribution in Conjugated Systems by a Quantification of the Resonance Concept.
Angew. Chem. Int. Ed. Engl., 1985, 24, 687-689.

J. Gasteiger
Empirical Methods for the Calculation of Physicochemical Data of Organic Compounds.
In: Physical Property Prediction in Organic Compounds, Jochum, C.; Hicks, M.G.; Sunkel, J., Eds.;
Springer Verlag, Heidelberg: 1988, 119-138.

Contact

Dr. Thomas Kleinöder
PETRA is commercially available at Molecular Networks GmbH.
For further information please send a message to info@mol-net.de.