Properties predictor compounds, physical properties prediction method and a program for implementing the method

摘要

An apparatus, a method, and a program for performing property prediction with high precision by obtaining a prediction model reflecting the feature of an unknown sample to be subjected to the property prediction. A compound property prediction apparatus comprises a learning sample library (16) in which with respect to each of learning samples, parameter values regarding the chemical structure of a compound and a value for a prediction item are preregistered, an input device (12) for inputting data on an unknown sample, a parameter generation device (14) for calculating parameter values of the unknown sample from the inputted data, a similarity calculation device (18) for calculating the similarity between the unknown sample and each learning sample from the generated parameter values, a sub-sample set creation device (20) for extracting learning samples whose similarities to the unknown sample are a predetermined threshold value or more and constructing a sub-sample set, a prediction model creation device (22) for performing data analysis of the sub-sample set and creating a prediction model, and a predicted value calculation device (24) for calculating the value of the prediction item by applying the created prediction model to the unknown sample.