[12a-A407-1~11] 12.6 Nanobiotechnology

[12a-A407-10] [Highlight]Application of machine learning to interaction analysis of residues in proteins

〇Ryo Hatada¹, Kenichiro Yahata¹, Koji Okuwaki¹, Shigenori Tanaka², Yuto Komeiji³, Kaori Fukuzawa⁴, Yuji Mochizuki^1,5 (1.Rikkyo Univ., 2.Kobe Univ., 3.AIST., 4.Hoshi Univ., 5.Univ. Tokyo.)

Keywords:Fragment molecular orbital method (FMO), Inter-Fragment Interaction Energy (IFIE), Machine learning

At the 2016 Autumn meeting, we reported the results of analyzing the inter fragment interaction energy (IFIE) calculated by the fragment molecular orbital (FMO) method, based on machine learning techniques. Recently, the prediction accuracy of IFIE values has been considerably improved, by enhancing the descriptor set and also using several new regression schemes. Physical quantities with high correlation with the IFIE values were identified as well. We will report these details on the presentation day.