METHOD FOR ACTIVATION ENERGY USING ATOMIC FINGERPRINT DESCRIPTORS

摘要

PURPOSE: A method for activation energy using atomic fingerprint descriptors is provided to facilitate the development of a new drug through a computer by rapidly performing the estimation for first step descriptors without a docking test. CONSTITUTION: An atomic fingerprint descriptor of a stroma indicated in a mathematical formula is calculated. Activation energy is estimated by using the atomic fingerprint descriptor for the position of an atom is estimated. The metabolism by CYP(Cytochrome P450) enzyme is estimated by using the estimated activation energy. Whether or not the metabolism is performed is stored by comparing experimental metabolism with estimated metabolism.