Abstract
A graphic program module, which can extract the pharmacophoric patterns from candidate molecules, was developed to rationalize lead generation and was added to the quantitative drug design (QDD) program. This performs molecular mechanical conformational analysis and quantum chemical calculation for a test molecule, followed by the prediction of its pharmacological features by means of retrieval of the pharmacophoric pattern data-base, which contains information on 261 pharmacophores selected according to original criteria using the atomic coordinates derived from crystallographic data. By pattern matching, as a rule, both geometry and quantum chemical indices such as electron densities (total and frontier) and frontier orbital energy are checked and molecular modelling for the test molecule is also available as an option. The example of epinephrine is shown to illustrate the use of the module. It may be useful in the evaluation process of drug activities as one of the prescreening procedures before animal tests.
