08:00~08:50

Registrations

08:50~09:10

Opening Ceremony

Seesion I

09:10~09:40

QM/MM analysis of metalloenzymes
Yasuteru Shigeta, University of Tsukuba, Japan

09:40~10:10

Prediction of Protein-Protein Interactions with MEGADOCK: Parallelization, Application, and Open Database
Masahito Ohue, Tokyo Institute of Technology, Japan

10:10~10:30

Identification of hot-spot region of protein-protein interaction interface by using fragment molecular orbital method
Xuemei Jin, Bioinformatics & Molecular Design Research Center, Korea

Coffee Break 10:30~10:50

Session II

10:50~11:20

Halogen bonding at different charge state
Weiliang Zhu, Shanghai Institute Materia Medica, China

11:20~11:50

Artificial Intelligence in Drug Discovery
Sheng-Yong Yang, Sichuan University, China

11:50~12:20

Proteogenomic analysis of diffuse gastric cancers
Daehee Hwang, Daegu Gyeongbuk Institute of Science and Technology, Korea

Lunch 12:20~13:30

Session III

13:30~14:00

Novel Keap1-Nrf2 Protein-Protein Inhibitors Identification by Virtual Screening Approaches
Ae Nim Pae, Korea Institute of Science and Technology, Korea

14:00~14:30

Optimized method of G-protein-coupled receptor homology modeling: its application to the discovery of novel CXCR7 ligands
Yasushi Yoshikawa, Tokyo Institute of Technology, Japan

14:30~15:00

TRAP1 structure-based inhibitor design, synthesis, and biological activity for anticancer drug development
Soosung Kang, Ewha Womans University, Korea

15:00~15:30

A Suite of “Minimalist” Photo‐Crosslinkers for Live‐Cell Imaging and Chemical Proteomics: Case Study with BRD4 Inhibitors
Jun-Seok Lee, Korea Institute of Science and Technology, Korea

Coffee Break 15:30~15:50

Session IV

15:50~16:20

“Enzyme Kinetics-Driven” Design, and Synthesis of DC511020, One NCE Clinical Candidate for Anti-Alzheimer’s Disease (AD) Treatment
Hong Liu, Shanghai Institute of Materia Medica, China

16:20~16:50

Chemistry-oriented synthesis of an unprecedented drug scaffold and chemo-centric target profiling of the scaffold
Mi-hyun Kim, Gachon University, Korea

16:50~17:20

Design and Synthesis of Novel ERR gamma Inverse Agonists with Hypoglycemic Activity
Won-Jea Cho, Chonnam National University, Korea

17:20~17:50

Identification and Development of Ligands for Epigenetic Targets by Computational Approaches
Jie Chen, Sungkyunkwan University, Korea

17:50~18:20

QSAR Predictability Comparison between Deep Neural Network and Traditional Machine Learning Methods
Ky-Youb Nam, Pharos iBT, Korea

Welcome Dinner 18:30~21:00

Session V

09:00~09:30

Antiviral Activity Prediction for Small Molecules Based on Well-Curated Public Data
Dmitry I. Osolodkin, Chumakov FSC R&D IBP RAS, Russia

09:30~10:00

Network-based Virtual Screening
Yun Tang, East China University of Science and Technology, China

10:00~10:30

Drug Discovery Platform of Korea Chemical Bank (KCB) in KRICT
Sunkyung Lee, Korea Research Institute of Chemical Technology, Korea

Coffee Break 10:30~10:50

Session VI

10:50~11:20

Allosteric Ligand Design
Luhua Lai, Peking University, China

11:20~11:50

Developments of Efficient Conformational Sampling Methods for Biologically Rare Events
Ryuhei Harada, University of Tsukuba, Japan

11:50~12:20

Discovery of a novel inhibitor of spermidine synthase for Chagas' disease by molecular dynamics and docking simulation
Ryunosuke Yoshino, University of Tsukuba, Japan

Lunch 12:20~13:30

Session VII

13:30~14:00

Drug Design & Reality
Seonggu Ro, PiMedBio, Korea

14:00~14:30

Pharmacophore guided Molecular Modelling Approaches and in-vitro Assay for Identifying New Aromatase Inhibitors
Keun Woo Lee, Gyeongsang National University, Korea

14:30~15:00

Exploration of protein dynamics and intra-molecular signaling of GPCR, and its implication in drug design
Sun Choi, Ewha Womans University, Korea

Coffee Break 15:00~15:20

Session VIII

15:20~15:50

Computer prediction of plasma protein binding and membrane permeability of cyclic peptides as drug candidates
Yutaka Akiyama, Tokyo Institute of Technology, Japan

15:50~16:20

Frontiers Unveiled by Active Learning
J.B. Brown, Kyoto University Graduate School of Medicine, Japan

16:20~16:50

Development protein-protein interaction inhibitors using natural product compound library and fragment molecular orbital method
Kyoung Tai No, Yonsei University, Korea

Poster Session 16:50~18:30

Closing Ceremony

AHeDD Steering Committee Meeting & Networking