Time Table
Wednesday, 27th November 201917:30-20:00

Location : King Skyfront Tokyu REI Hotel, 1st floor

17:30-20:00    Registration
18:00-20:00    Reception Presentations from AHeDD representatives

Thursday, 28th November 201910:00-13:00

Location : LiSE, Conference room, 1st floor

10:00-10:20

Opening address
Yutaka Akiyama     Professor, Department of Computer Science, Tokyo Institute of Technology, Japan
Shengyong Yang    Professor, Department of Medicinal Chemistry, Sichuan University, China
Kyoung Tai No         Professor, Department of Biotechnology, Yonsei University, Korea

10:20-12:00

Session 1: Chemoinformatics and ADMET prediction (Chairs: Liu Hong, and Kyong Tai No)

10:20-10:45

In silico ADMET prediction and optimization
Yun Tang             Professor, School of Pharmacy, East China University of Science and Technology, China

10:45-11:10

Syetems chemo-informatics and fragment based lead discovery
Gyoonhee Han     Professor, Department of Biotechnology, Yonsei University, Korea

11:10-11:35

Prediction of membrane permeability and plasma protein binding of cyclic peptides
Yutaka Akiyama   Professor, Department of Computer Science, Tokyo Institute of Technology, Japan

11:35-12:00

A proteochemometric approach for beta-lactam antibiotic response prediction in Staphylococcus aureus
Jae Hong Shin      Senior Scientist, Standigm Inc., Korea

12:00-13:00

Lunch

13:00-13:20

Move to PeptiDream (5 min. on foot)13:30-18:20

Location : PeptiDream, Auditorium, 1st floor

13:30-14:30

Plenary Talk 1 (Chair: Yutaka Akiyama)

Constrained peptides in drug discovery and development  - various therapeutic applications offeredby PeptiDream
Keiichi Masuya     Executive Vice President, PeptiDream Inc., Japan

14:30-14:50

Coffee Break

14:50-16:30

Session 2: Structures of Key Drug Targets(Chairs: Takatsugu Hirokawa, and Yun Tang)CryoEM analysis of the GPCR neurotensin receptor 1-G protein complex for the future engineering                         of biased allosteric modulator
Hideaki E. Kato    Associate Professor, Komaba Institute for Science, The University of Tokyo, Japan

14:50-15:15

15:15-15:40

Discovery and development of novel CCR5 antagonists
Hong Liu              Professor, Shanghai Institute of Materia Medica, CAS, China

15:40-16:05

Molecular modeling study for identification of binding site of AIMP2-DX2 inhibitor
Yuno Lee                Senior Scientist, Korea Research Institute of Chemical Technology (KRICT), Korea

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Computer aided drug discovery with natural compounds
Kyoung Tai No
Professor, Department of Biotechnology, Yonsei University / Director, BMDRC, Korea

16:05-16:30

16:30-16:40

Break

16:40-18:20

Session 3: Artificial Intelligence for Drug Discovery(Chairs: Weiliang Zhu, and Gyoonhee Han)

16:40-17:05      Drug discovery with artificial intelligence: advances and challenges

Shengyong Yang

Professor, Department of Medicinal Chemistry, Sichuan University, China

Multiple approaches to discover human DDX3 inhibitors for cancer therapeutics
Keun Woo Lee
Professor, Department of Biochemistry, Gyeongsang National University, Korea

17:05-17:30

17:30-17:55       Visualizations within chemogenomic active learning reveal how protein descriptors are used andunderlying truths about chemogenomic and single target QSAR model utility
J. B. Brown             Junior Associate Professor, Graduate School of Medicine, Kyoto University, Japan   Bioinformatics-Facilitated Therapeutic Target discovery

17:55-18:20

Feng Zhu                Professor, College of Pharmaceutical Sciences, Zhejiang University, China
18:20-18:35

Move to King Skyfront Tokyu REI Hotel (5 min. on foot)18:45-20:30

Location : King Skyfront Tokyu REI Hotel, Restaurant, 5th floor

18:45-20:30    

BanquetFriday, 29th November 2019		
8:30-17:45Location : LiSE, Conference room, 1st floor

8:30- 9:00      Coffee and Donuts      9:00-10:30     Flash Talk Session: Presentations by Young Researchers in Asia-Pacific Regions      (Chair: Masahito Ohue) (4 min + 1 min Q&A)

9:00-9:05    Systematic construction of the cosolvents sets for cosolvent MD (CMD) with the large-scale simulation
Keisuke Yanagisawa     JSPS Research Fellow, Department of Biotechnology, The University of Tokyo, Japan

9:06-9:11  Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1by fragment molecular orbital method
Hocheol Lim    Researcher, Bioinformatics & Molecular Design Research Center, Korea

9:12-9:17

Metagenome analysis implies bacterial community and gene category composition disorderin periodontal disease sites
Kazuki Izawa  Researcher, Department of Computer Science, Tokyo Institute of Technology, Japan

9:18-9:23

In silico drug discovery targeting Hippo pathway and YAP-TEAD protein protein interactions
for small molecules anti cancer agent
Jongwan Kim
Researcher, Bioinformatics & Molecular Design Research Center, Korea

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9:24-9:29    

Discovery of leucyl-tRNA synthetase (LRS) PPi inhibitor for modulating mTORC1 pathway via
the chemical biology approach
Chulho Lee

9:30-9:35    Research Associate, Department of Biotechnology, Yonsei University, Korea  Novel computational approach for natural product (NP) research: development of natural compoundmolecular fingerprint (NC-MFP) for exploring new NP-based drugs
Myungwon Seo

9:36-9:41   Graduate Student, Department of Biotechnology, Yonsei University, Korea       Predicting membrane permeability for cyclic peptides
Yasushi Yoshikawa   Specially Appointed Assistant Professor, Department of Computer Science, Tokyo Institute of Technology, Japan

9:42-9:47

Development of prediction model for onset of disease and risk factor analysis
Atsuyoshi Matsuda   CEO, Logbii, Inc., Japan

9:48-9:53

GCMQA: a novel single-protein structure model quality assessment method using graph convolution
Rin Sato

9:54-9:59

Graduate Student, Department of Computer Science, Tokyo Institute of Technology, Japan

Contest-based compound screening enables identification of chemically diverse inhibitors of target proteins
Shuntaro Chiba

Researcher, MIH, RIKEN, Japan

10:00-10:05       Underestimated non-covalent interactions in protein data bankZhijian Xu
10:06-10:11

Evaluation of a self-balanced force field for biomolecule simulations
Sungbo Hwang

10:12-10:17

Associate Professor, Shanghai Institute of Materia Medica, CAS, China  Graduate Student, Department of Biotechnology, Yonsei University, Korea

Application of informatics approaches to compound library design for intractable target chemical spaces
Kazuyoshi Ikeda

10:18-10:23

Specially Appointed Associate Professor, Division of Physics for Life Functions, Keio University, Japan  Learning-to-rank for ligand-based virtual screening
Masahito Ohue      Assistant Professor, Department of Computer Science, Tokyo Institute of Technology, Japan

10:24-10:29  Multiple virtual screening strategies for the discovery of novel compounds active against dengue virus: a hit identification study
Kowit Hengphasatporn, Researcher, University of Tsukuba / Chulalongkorn University

10:30-10:50    Coffee Break

10:50-12:30       Session 4: High-Performance Molecular Simulation
10:50-11:15(Chairs: Keun Woo Lee, and Shengyong Yang)   Development of the rapid QM/MM molecular dynamics techniques aimed at medium molecular drug discovery
Hiroaki Nishizawa

Assistant Professor, Center for Computational Sciences, University of Tsukuba, Japan

11:15-11:40       New methods for highly efficient MD simulation

Weiliang Zhu       Professor, Shanghai Institute of Materia Medica, CAS, China
11:40-12:05       Next generation accelerated supercomputing: Cygnus system at University of Tsukuba

Taisuke Boku       Director, Center for Computational Sciences, University of Tsukuba, Japan
12:05-12:30       In silico Drug Discovery using Molecular Modeling and Simulation

Takatsugu Hirokawa
12:30-13:30       Lunch

Professor, University of Tsukuba / Team Leader, molprof, AIST, Japan

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Friday, 29th November 2019
9:00-17:45

Location : LiSE, Conference room, 1st floor

13:30-17:30       AMED BINDS project special sessions
13:30-14:15       Plenary Talk 2(Chair: Takatsugu Hirokawa)
Perspectives of computational drug discovery: AMED-BINDS activities in Japan
Shigenori Tanaka
Professor, Department of Computational Science, Kobe University / AMED BINDS Project Officer, Japan

14:15-15:30

BINDS Achievements 1(Chair: Takatsugu Hirokawa)

14:15-14:40

In silico drug discovery based on structural informatics and FMO method
Teruki Honma   Group Leader, BDR, RIKEN, Japan

14:40-15:05

Molecular simulation studies on protein functions and improvement of the efficiency of cryo-EM data collection
by machine learning
Tohru Terada  Associate Professor, Interfaculty Initiative in Information Studies, The University of Tokyo, Japan

15:05-15:30       Structural modeling of the entire EhV-ATPase in multiple states using cryo-EM data and homology modeling

Yu Yamamori  Research Scientist, AIRC, AIST, Japan

15:30-15:50       Coffee Break
15:50-17:30       BINDS Achievements 2(Chair: Teruki Honma)

15:50-16:15       Finding a drug candidate regulating protein function at an allosteric site

Yuko Ito  

Research Scientist, molprof, AIST, Japan

16:15-16:40       MD simulations and QM/MM analysis to gain insight into protein functions

Yoshitaka Moriwaki     Assistant Professor, Department of Biotechnology, The University of Tokyo, Japan
16:40-17:05       Improving the virtual screening ability using machine learning

Masakazu Sekijima     Unit Leader, ACDD / Associate Professor, IIR, Tokyo Institute of Technology, Japan
17:05-17:30       Combination of molecular dynamics simulations and small-angle X-ray scattering experiments

Mitsunori Ikeguchi      Professor, Graduate School of Medical Life Science, Yokohama City University, Japan
17:30-17:45       Closing Remarks

Saturday, 30th November 2019
9:00-10:30

Location : King Skyfront Tokyu REI Hotel, 1st floor    9:00-10:30         AHeDD Steering Committee Meeting