Monday 28 October 2019

CCDC ユーザミーティング 2019

‘Going for Growth’ UGM 2019

主催:Cambridge Crystallographic Data Centre 化学情報協会


弊協会は,以下の日程でCCDCユーザミーティング 2019「Going for Growth」を開催いたします.CCDCに直接質問できるセッションも予定しておりますので,どうぞお気軽にお申込みください.

CSDは,The Cambridge Crystallographic Data Centre (CCDC) が運営する世界最大の有機低分子の結晶構造データベースです.1965年に結晶構造を集め始め,構造化学における金字塔として本年100万件目の構造を収録いたしました.CCDCでは,CSDに蓄積された構造情報を基に医薬分子の設計のみならず,材料開発に注目した製品開発にも取り組んでおります.今回のユーザ会では,CSD 1Mのデータをどのように生かすか,基本となるCSD-Systemおよびアップグレード版のCSD-Discoveryと CSD-Materialsの基本機能や活用法をご紹介いたします.

日時:201 9 年 10 月 28 日 月 10:00 - 17:00
会場:化学情報協会 中居ビル 6 階 講習会室 (東京都文京区)
参加費:無料 (事前 登録 が必要です)

 

9:45 - 10:00 Registration

10:00 - 10:15 Welcome and Introductions (化学情報協会)
Chair (Jonathan Betts, Director of Business Development|)

10:15 - 10:35 Session 1. Advancing Structural Science in Japan
1M Structures and beyond (Jürgen Harter, CEO)

10:35 - 11:00 Session 2. The Power of Data - CSD 1M and Machine Learning
* How the CSD is being used in AI/ Machine Learning (Andrew Maloney & Jonathan Betts)

11:00 - 14.30 Session 3. Solutions Update - Tools and Services to Power Digital Transformation

  • New solutions for making R&D more efficient (Jonathan Betts)
  • A Million Crystal Structures: From Data to Knowledge (Andrew Maloney & Francesca Stanzione)
    [12:00 - 13:00 昼食]
  • How the CSD can aid Drug Design - Introduction and Application Examples of CSD-Discovery tools (Francesca Stanzione) 

CSD-Discovery suite provides valuable insights from the fully curated crystallographic structures in the CSD that can inform the design, development and identification of new and/or better pharmaceutical products. Knowledge derived from the CSD data is extremely relevant to drug discovery since the small molecule crystal structures in the CSD , including FDA approved drugs and drug like molecules, resemble the geometry and interactions observed in protein ligand complexes.
This presentation will provide an overview of the CSD-Discovery capabilities, including: 
- Protein ligand docking using GOLD
- Assessing protein ligand interaction preferences using SuperStar 
- Mining structural databases, including protein ligand using CSD CrossMiner

  •  Solid Form Informatics for Pharmaceuticals and Fine Chemicals: Knowledge-based development and risk based development and risk assessment (Andrew Maloney)
    - How companies use CSD-Materials tools to make development more efficient, reducing risk and the cost of failure.
    [14:30 - 14:40 休憩]

14:40 - 15:00 Session 4. Session 4. Product Roadmap

2019 Developments and 2020 Plans covering development themes, new products and enhancements for making R&D more efficient making R&D more efficient (Jürgen Harter)


15:00 - 15:40 Session 5. Session 5. Customer Feedback(All)
★ 事前 に ご質問 いただいた内容にお答えします .当日の飛び入り質問も歓迎で

15:40 - 16:00 Summary and Close (Chair)

16:00 - 17:00 Networking & DemoNetworking & Demo (自由参加)
★ 聞きそびれたこと, 個別相談,デモ等, 会場にて承ります.

お問い合わせ先:化学情報協会 科学データ情報室 桜井 <crystal ★ jaici.or.jp>
[★ => に置き換えてください]