New Tools for Rational Drug Design

Hawkins, G. D.; Li, J.; Zhu, T.; Chambers, C. C.; Giesen, D. J.; Liotard, D. A.; Cramer, C. J.; Truhlar, D. G.
in Rational Drug Design, ACS Symposium Series, Volume 719, Parrill, A. L., Reddy, M. R., Eds.; American Chemical Society: Washington DC, 1999; 120.

We have developed two new tools for molecular modeling that can be very useful for computer-aided drug design, namely class IV charges and the SMx series of solvation models. This contribution overviews the current status of our efforts in these areas, including the CM2 charge model and the SM5 series of solvation models. The solvation models may be used to estimate partition coefficients for phase transfer equilibria of organic solutes between water and 1-octanol, the most widely used mimic of cellular biophases, and also between water and other solvents that have been used for this purpose, e.g., hexadecane and chloroform.

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