| 摘要 |
<P>PROBLEM TO BE SOLVED: To provide a method, system and program for safety evaluation capable of easily and adequately evaluating specific safety of a compound with high accuracy. <P>SOLUTION: The system 1 for evaluating the safety of the compound has a compound storage means 35 for storing information relating to a plurality of compounds of which safety is obvious, a descriptor calculating means 31 for reading the information relating to the compound from the compound storage means 35 and calculating a descriptor obtained from a molecular orbital method, a descriptor extracting means for extracting the descriptor which is effective in evaluation of the specific safety and is independent out of the calculated descriptors, and an evaluation model analyzing means 33 for analyzing an evaluation model effective for evaluation of the specific safety by a neural network. <P>COPYRIGHT: (C)2008,JPO&INPIT |
