MOLECULAR-SURFACE COMPARISON .2. SIMILARITY OF ELECTROSTATIC VECTOR-FIELDS IN DRUG DESIGN

In the first article of this series(1) a real-time graphics method was described for molecular similarity of scalar properties. This has now been extended for the comparison of molecular vector properties, most notably electrostatic field. A comparison of the various techniques o f calculating fields is presented that includes a new method based on natural orbital fitted point charges. In the two examples described, n amely, a series of benzodiazepine agonists and a set of serotonin 5-HT 3 antagonists, the program has been shown to produce useful pharmacoph oric overlaps that can be used in the design of novel therapeutic agen ts.