PREDICTION METHOD AND SYSTEM OF MEDICINE DYNAMIC STUDY PHYSICAL PROPERTY

摘要

PROBLEM TO BE SOLVED: To provide the prediction method and system of medicine dynamic study physical properties that can predict the medicine dynamic study physical properties of a molecule before synthesis without any labor-intensive and time- consuming experiments. SOLUTION: The prediction method includes a process (a) for preparing the two-dimensional structure of a molecule used as a training set, a process (b) for building a two-dimensional finger print by using internal development macro automatically, or by manually counting the number of descriptors that comprise atoms/fragments being prescribed in advance or 20-80 substructures and may relate to medicine dynamic study physical properties, a process (c) for analyzing the obtained two-dimensional finger print by a statistical analysis method for correlating with the medicine dynamic study properties of the molecule to obtain a quantitative structure property relationship(QSPR) model, and a process (d) for using the QSPR model for calculating the medicine dynamic study physical properties of a test molecule. The system includes a means for executing the processes.