[26M3-pm] Informatics, in silico chemistry (computational chemistry) 1

Sun. Mar 26, 2023 5:00 PM - 6:12 PM [Room M3] The Alumni Hall "Frate": Meeting Room (2F)

Chair: Yoshio Kusakabe, Noriyuki Yamaotsu

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5:00 PM - 5:12 PM

[26M3-pm14] Conformational analysis of flavine ring in enzyme-FAD complex

○Mikio Fujii¹, Yuki Murata¹, Makoto Wakabayashi¹ (1. Sch. Pharm. Sci., Int. Univ. Health Welfare)

5:12 PM - 5:24 PM

[26M3-pm15S] Utilization of interaction fingerprints to compare performance with ligand-based virtual screening approaches

○Rezi Riadhi Syahdi¹, Itsuki Maeda¹, Swarit Jasial^1,2, Tomoyuki Miyao^1,2 (1. Graduate School of Science and Technology, Nara Institute of Science and Technology, 2. Data Science Center, Nara Institute of Science and Technology)

5:24 PM - 5:36 PM

[26M3-pm16S] Multi-Objective de novo Molecular Generation with Pareto Optimization

○Takamasa Suzuki¹, Dian Ma¹, Shogo Nakamura³, Nobuaki Yasuo², Masakazu Sekijima¹ (1. Sch. Comp., Tokyo Tech., 2. TAC-MI, Tokyo Tech., 3. Sch. Life Sci. and Tech., Tokyo Tech.)

5:36 PM - 5:48 PM

[26M3-pm17S] Development of drug discovery platform technology based on the VcMD method ~Evaluation of SARS CoV-2 PLpro candidate inhibitors~

○Masashi Muramoto¹, Takuya Takahashi¹, Junichi Higo^2,3 (1. Coll. Life. Sci., Ritsumeikan Univ., 2. Res. Org. Sci. Tech., Ritsumeikan Univ., 3. Grad. Sch. Inf. Sci., Univ of Hyogo.)

5:48 PM - 6:00 PM

[26M3-pm18S] Design of MMP-1 Inhibitors via SAR Transfer and Experimental Validation

○Kohei Umedera¹, Atsushi Yoshimori³, Juergen Bajorath⁴, Hiroyuki Nakamura^1,2 (1. School of Life Science and Technology, Tokyo Institute of Technology, 2. Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology, 3. Institute for Theoretical Medicine, Inc, 4. Life Science Informatics, B-IT, LIMES Unit Chem Biol. & Med. Chem., University of Bonn)

6:00 PM - 6:12 PM

[26M3-pm19] Development of “DeepCubist” for designing peptidomimetics based on bridged scaffolds

Kohei Umedera¹, Atsushi Yoshimori³, Chen Hengwei⁵, Hiroyuki Kouji⁴, ○Hiroyuki Nakamura^1,2, Bajorath Jurgen⁵ (1. School of Life Science and Technology, Tokyo Institute of Technology, 2. Laboratory for Chemistry and Life Science, Institute of Innovative Research, Tokyo Institute of Technology, 3. Institute for Theoretical Medicine, Inc, 4. Oita University Institute of Advanced Medicine, Inc., 5. Life Science Informatics, B-IT, LIMES Unit Chem Biol. & Med. Chem., University of Bonn)

Session information