Luncheon Seminar
LS01 MOLSIS Inc.
In silico analysis platform to accelerate modalities in drug discovery: MOE and PSILO
Oct.29 Tue 12:15〜13:15 Tower Hall Funabori 4F Training Room
Moderators
Takashi IKEGAMI (MOLSIS Inc.)
Speakers
LS01-01
Abe T. KOICHI
（MOLSIS Inc.）
LS02 OpenEye, Cadence Molecular Sciences
Optimizing Lead Compounds: From pose stability to efficient binding free energy calculations
Oct.29 Tue 12:15〜13:15 Tower Hall Funabori 4F 401
Predicting the binding affinity of a small molecule to a protein target is one of the most important contributions that computation can make to the lead optimization process. As part of a cascade of methods for molecule profiling in our cloud-native modeling platform Orion®, including structure-based virtual screening, pose prediction, and pose stability assessment, we have implemented Non-Equilibrium Switching (NES) for predicting relative binding affinities within congeneric series.
In this presentation we will demonstrate how the combination of different methods can lead to efficient decision making around which molecule ideas should be prioritized in a project. The option of pose stability analysis via an automated short MD run and analysis of properties of the trajectories can help in the selection of candidates suited for more involved relative binding free energy evaluations. NES can help you to prioritize the most likely potent molecules for synthesis. Direct comparisons with competing software show that NES delivers similar predictive accuracy while offering much greater computational efficiency. We will show how recent force field improvements have boosted accuracy and how the selection of which relative affinities to compute impacts both accuracy and cost. Finally, we will show how it is possible to further reduce cloud usage costs while providing actionable guidance on what to make and what not to make, offering practical benefits for evaluating many potential molecules
Moderators
Chiharu KONDA (OpenEye, Cadence Molecular Sciences)
Speakers
LS02-01
Gunther STAHL
（OpenEye, Cadence Molecular Sciences）
LS03 Elix, Inc.
Elix’s Luncheon Seminar
Oct.29 Tue 12:15〜13:15 Tower Hall Funabori 4F 407
Moderators
Sonomi HATO (Elix, Inc.)
Speakers
LS03-01
Takahiro INOUE
（Elix, Inc.）
LS04 Schrödinger K.K.
Introduction of OPLS5 and unbinding kinetics workflow
Oct.29 Tue 12:15〜13:15 Tower Hall Funabori 4F 406
Moderators
Noritaka INOUE (Schrodinger K.K.)
LS05 Elsevier Japan K.K.
Powering LLMs and predictive models with solid data foundations
Oct.30 Wed 12:00〜13:00 Tower Hall Funabori 4F Training Room
Most if not all cutting-edge predictive models and uses of Large Language Models we see appear in Data Science and Life Science R&D are built on data. The challenge which is often overlooked is how to make sure the data foundations for these models are of high quality, reliable, normalized, and re-usable. This talk will focus on the experiences and processes needed in making both Elsevier and customer internal data “machine-learning ready” as well as leverage existing ontologies and knowledge graphs.
Moderators
Aya IHASHI (Elsevier Japan)
Speakers
LS05-01
Eric GILBERT
（Life Science Solutions, Elsevier）
"Powering LLMs and predictive models with solid data foundations"
LS06 Amazon Web Services Japan G.K.
Application of quantum computing to Chugai’s mid-size molecular drug discovery on AWS
Oct.30 Wed 12:00〜13:00 Tower Hall Funabori 4F 401
Moderators
Yuto KATAOKA (Amazon Web Services Japan G.K.)
Speakers
LS06-01
Yoshitaka HARIBARA
（Amazon Web Services Japan G.K.）
"Quantum Computing at AWS"
LS06-02
Akihiko ARAKAWA
（Discovery Chemistry, Chugai Pharmaceutical Co., Ltd.）
"Application of quantum computing to Chugai’s mid-size molecular drug discovery on AWS"
LS07 Preferred Networks Inc.
Relative Binding FEP calculation contract service (P-FEP) and our AI-based Drug Discovery workflow
Oct.30 Wed 12:00〜13:00 Tower Hall Funabori 4F 407
Moderators
Hideyuki SATO (Preferred Networks, Inc.s)
Speakers
LS07-01
Junya YAMAGISHI
（Preferred Networks, Inc.）
LS07-02
Yunoshin TAMURA
（Preferred Networks, Inc.）
LS07-03
Mizuki TAKEMOTO
（Preferred Networks, Inc.）
LS08 World Fusion Co., LTD.
Next-Generation Data Analysis: Unlocking New Frontiers in Life Sciences with LSKB and Microbiome Explorer
Oct.30 Wed 12:00〜13:00 Tower Hall Funabori 4F 406
Moderators
WorldFusion Co,. Ltd.
Speakers
LS08-01
Atsushi MIDORIKAWA
（WorldFusion Co,. Ltd.）
LS09 Amazon Web Services Japan G.K.
Shionogi’s protein structure prediction and design workbench on AWS
Oct.31 Thu 12:00〜13:00 Tower Hall Funabori 4F Training Room
Moderators
Yuto KATAOKA (Amazon Web Services Japan G.K.)
Speakers
LS09-01
Chiaki ISHIO
（Amazon Web Service Japan G.K.）
"Cheminformatics, Laboratory for Medicinal Chemistry Research, Shionogi & Co., Ltd."
LS09-02
Keiji OGURA
（Cheminformatics, Laboratory for Medicinal Chemistry Research, Shionogi & Co., Ltd.）
"Protein design on AWS"
LS10 Patcore, Inc.
The Future of Innovative Drug Discovery Opened Up by AI: Combination Therapy Discovery and Drug Discovery Intelligence at the Forefront
Oct.31 Thu 12:00〜13:00 Tower Hall Funabori 4F 401
Moderators
Daisuke MIYAZAKI (Patcore, Inc.)
LS10-01
Excelra
"Innovative Approaches to Drug Combination Discovery: Literature Mining and De Novo Strategies in Cancer Therapy"
LS10-02
Patcore, Inc.
"PatSnap Synapse: Accelerating innovation with comprehensive intellectual property and R&D support tools using AI"
LS11 IBARAKI Neutron Beamline
Neutron Crystallography for Drug Discovery
Oct.31 Thu 12:00〜13:00 Tower Hall Funabori 4F 407
Moderators
Naoki YANAOKA (Ibaraki Neutron Beamline)
Mamoru SATO (Ibaraki Neutron Beamline)
Katsuhiro KUSAKA (Ibaraki Neutron Beamline)