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|Drug Design - Empirical Estimation of Atomic, Bond and Molecule Properties|
A series of empirical methods were developed in order to calculate fundamental electronic and energy effects in organic compounds:
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.
J. Gasteiger, M. Marsili
J. Gasteiger, H. Saller
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