DEVICE FOR CONVERTING PERIPHERAL SPATIAL INFORMATION OF THREE-DIMENSIONAL CONSTITUTIONAL FORMULA OF COMPOUND INTO NUMERICAL DATA AND DEVICE FOR CONVERTING INTERACTION BETWEEN THREE-DIMENSIONAL CONSTITUTIONAL FORMULA OF COMPOUND AND PERIPHERAL SPACE OF THE SAME THREE-DIMENSIONAL CONSTITUTIONAL FORMULA OF COMPOUND INTO NUMERICAL DATA

摘要

PPROBLEM TO BE SOLVED: To provide a device enabling structure-activity correlation using information about a peripheral space of a three-dimensional constitutional formula of a compound and also realizing factorial analysis using linear multiple regression. PSOLUTION: This device is provided with: an internal area setting means S2 for setting a prescribed area including the coordinate values of the three-dimensional constitutional formula of the compound as an internal area on the basis of the coordinate values; a peripheral area setting means S2 for setting a three-dimensional area in an outer peripheral space including the set internal area as a peripheral area; a small area setting means S3 for setting three-dimensional small areas inside the peripheral area according to an instruction by a user; a point setting means S4 for setting one or more points inside the peripheral area according to prescribed conditions; an action calculation means S5 for calculating actions which the three-dimensional constitutional formula of the compound exerts on each of the points as numerical data based on prescribed calculations and allocating the actions to the points; and a representative value determination means S6 for calculating one or more values from calculated numerical data by every small area according to the prescribed conditions and defining the values as representative values of the small areas. PCOPYRIGHT: (C)2003,JPO