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JCUP VIII - Tokyo | May 25, 2017

JCUP VIII - Tokyo | May 25, 2017

English        Japanese
Tokyo, Japan
May 25-26, 2017

JCUP is OpenEye's annual Japanese science meeting. An off-shoot of our CUP meeting held in Santa Fe, this meeting aims to bring together our Japanese users with other leading scientists both inside and out of OpenEye to discuss the challenges of drug discovery.



May 25 (Thu) & 26 (Fri), 2017



Ohtemachi Sunsky Room

Asahi Seimei Building 27F Room A, 2-6-1 Otemachi, Chiyoda-ku, Tokyo 100-0004

TEL:  03-3270-3266

Access: JR Tokyo Station (Yaesu North - Nihonbashi Exit) or Tokyo Metro Otemachi Station (B-6 exit)



J. B. Brown, PhD (Kyoto University)



Thursday, May 25, 2017

10:00 - Registration

10:25 - Opening - J.B. Brown - Kyoto University

10:30 - Anthony Nicholls - OpenEye CEO

Welcoming Remarks

11:00 - Joe Moon - OpenEye

Orion Update

11:30 - Grigory Ovanesyan - OpenEye

Solubility Prediction Using Crystal Structure

12:00 - Luncheon Seminar

Greg Warren - OpenEye

MacroMolecular Data Service (MMDS): a cloud-based protein structure service

12:45 - Break

13:00 - Poster Session

15:00 - Break

15:15 - Jeremy Tame - Yokohama City University

Seeing the light with BLUF proteins

15:45 - Sung Jin Cho - CimplSoft

Drug Discovery Using Publicly Available Data

16:30 - Break

16:45 - Masakuni Kurono - Ono

Big Data Visualization and Analysis of HTS and Broad Kinase Panel Profiling Using “Elpis Map” as a Novel User-friendly Application

17:15 - Scott Johnson - MSD

The Legacy and Future of Modeling and Informatics at Merck

18:00 - 20:00 Banquet


Friday, May 26, 2017

10:00 - Ikuo Fukuda - Osaka University

Non-Ewald methods for simply and precisely calculating electrostatic interactions in molecular simulations

10:30 - Adrian Roitberg - University of Florida

Machine learning in quantum chemistry, the hype and the data. Is it time for the rise of the machines?

11:15 - Uno Tagami - Ajinomoto

Interaction Analysis of FABP4 Inhibitors by X-ray Crystallography and Fragment Molecular Orbital Analysis

11:45 - Break

12:00 - Luncheon Seminar:

Hideyuki Sato - OpenEye Japan

OpenEye's ligand-centric approach to drug discovery

12:45 - Break

13:00 - Greg Warren - OpenEye

Validating Water Placement: Experimental and Computational Methods

13:30 - Geoff Skillman - OpenEye

Omega and macrocycle conformational sampling

14:00 - Break

14:15 - David Lawson - Takeda California

Bigfoot, the Loch Ness Monster, and Halogen Bonds: Separating Rumors from Reality in Molecular Design

15:00 - Hiroyuki Kouji - Oita University

Unstructured Protein: A New Approach for Drug Discovery

15:30 - Break

15:45 - Lidio Meireles - Vertex

Can we predict whether two proteins share common active ligands?

16:30 - Tomohiro Shimada - Teijin Pharma

Structure-Based Rational Design of Novel Oral Bioactive LXR modulators

17:00 - Closing - J.B. Brown - Kyoto University


Posters - May 25, 13:00 - 15:00

Masaaki Kotera - Tokyo Institute of Technology

Simultaneous prediction of enzyme orthologs from chemical transformation patterns for de novo metabolic pathway reconstruction

Hiroshi Izumi - National Institute of Advanced Industrial Science and Technology

Development of Conformational Code for Organic Molecules (CCOM) Program for the Input of Artificial Intelligence

Takao Matsuzaki, Takeshi Tanaka, Ken Ikeda and Hirotsugu Komatsu - Interprotein Corporation

True landscape of drug-protein binding

Poster   Abstract

Kun-Yi Hsin - Okinawa Institute of Science and Technology Graduate University

Case Study of Network Pharmacology-based Prediction and Analysis

Shinri Horoiwa, Airi Sugiura, Takanori Aoki, Yoshiaki Nakagawa, Hisashi Miyagawa - Kyoto University

Design of non-steroidal brassinolide-like compounds using docking simulation and molecular dynamics

Ashutosh Kumar, Masaki Matsuoka, Muhammad Muddassar, Akihisa Matsuyama, Minoru Yoshida, and Kam Y. J. Zhang - RIKEN

Discovery of Fungal Denitrification Inhibitors by Targeting Copper Nitrite Reductase from Fusarium Oxysporum

Christin Rakers, Daniel Reker and J.B. Brown - Nagoya University, MIT and Kyoto University

Chemogenomic active learning : effectively bypassing big data and complex machine learning for high performance modeling of ligand-target matrices.

Sudip Sen - Amazon Web Services


Burt Leland and Jose Batista (Presenter: Geoff Skillman) - OpenEye

HTS assessment using Maximum Common Substructure Tanimoto

Craig Bruce and Jeff Grandy - OpenEye

The Four Scenarios for Orion + a Potential Free Option

The previous JCUP events