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작성일 : 13-06-12 14:13
Stardrop5 update (ver 5.4) 안내
 글쓴이 : BITEK CHEMS
조회 : 9,660  
안녕하세요, 바이텍켐스 입니다.
Optibrium사의 Stardrop5의 업데이트 안내 입니다.
  • Derek Nexus module 추가
          - 지식기반 독성 예측에 대한 세계 최고의 플렛폼인 Derek으로 부터 40여개 이상의 독성 관련 
             endpoint 에 대한 예측 결과 제공
          - 여러가지 독성예측 모델을 통한 scoring profile 제공
          - Glowing molecule 기능을 통해 물질의 독성 위험을 감소시키는 molecular redesign 가능 
  • BIOSTER module 추가
          - 기존의 Nova module의 확장으로 20,000개 이상의 bioisosteric 변환 제공
          - 더 많은 새로운 idea로 부터 high quality의 새로운 물질들을 가상화
          - 문헌으로 부터 얻은 정보를 통해 여러가지 변환요소들 생성 따라서, 완비된 참고문헌 제공
          - 사용자가 새로운 optimization 전략을 새우는데 도움을 줌
  • Torch3D
          - 기존의 FieldAlign이 Torch3D로 이름 변경
          - Cresset의 XED force field를 사용하여 분자의 3D 구조를 생성하는데 있어 새로운 역량 제공
  • New interactive plot
          - 새로운 type의 interactive plot을 추가하여 SAR(structure-activity relationship)
             연구에서의 새로운 방법 제시
  • 새로운 additional model 및 scoring profile 추가 지원
자세한 사항은 아래의 Newsletter를 참고 해주세요.
 
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June 2013
 
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Optibrium Guiding Decisions eNewsletter
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Predictive Tox. and Bioisosteric Transformations come to StarDrop 5.4
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The next version of StarDrop™ is almost ready to roll out, with new modules arising from our collaborations with Lhasa Limited and Digital Chemistry! The exciting additions in StarDrop 5.4 include Derek Nexus™ for knowledge-based prediction of toxicity and BIOSTER™, providing a library of >20,000 bioisosteric transformations to extend our existing Nova™ module for generating new compound optimisation ideas.  
 
StarDrop 5.4
 
Having started these collaborations less than 6 months ago, we're very happy to release these new features so soon and would like to thank our partners for their support. You can read more about these modules, and the other enhancements to StarDrop 5.4 below.
 
Meanwhile, there have also been many additions to our on-line community athttp://www.optibrium.com/community, including presentations given at the recent ACS Spring National Meeting and new extensions for StarDrop that can be downloaded free-of-charge. Some of the highlights are summarised in the Community section of this newsletter.
 
Of course, we're also on-the-road attending conferences, where we're presenting our latest research and demonstrating the new features in StarDrop. If you'd like to find out where you can meet us at upcoming events, please see the Events section below. We'd also be happy to meet in person, so if you have any questions or would like to arrange a demo, please get in touch.
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Breaking news...
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The release of StarDrop 5.4 is imminent, bringing a host of new features. The highlights include:
 
 
New BIOSTER™ module: This extends the existing Nova module, providing >20,000 precedented bioisosteric transformations to help you to explore even more new ideas and stimulate the search for high quality, novel compounds. The transformations are manually curated from the literature, complete with references, to help you to quickly follow up on interesting new optimisation strategies.

 
Bioster Module
 
New Derek Nexus™ module: This provides predictions for over 40 toxicity endpoints from the world-leading platform for knowledge-based toxicity prediction. Seamlessly integrated with StarDrop, the likelihood of each toxicity can be included in scoring profiles and the structural alerts visualised with the Glowing Molecule™ guiding interactive redesign to reduce the risk of toxicity.
 
 
 
FieldAlign™ becomes torch3D™: The change in the name of this module reflects an update to the latest version of Cresset's XED force field and new capabilities for 3D structure generation, independent of a reference molecule.

Finally, we've made further, major enhancements to the data visualisation tools in StarDrop, including new interactive plot types and great new ways to visualise and explore structure- activity relationships.
StarDrop's new data visualisation
 
We'll be in touch soon with details of the upgrade to StarDrop 5.4. In the meantime, if you'd like to beta test a pre-release version, please get in touch.
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The resources in our on-line community continue to expand. Recently, we've added presentations from the ACS Spring National Meeting, including "Implementation of multi-criteria decision making (MCDM) tools in early drug discovery processes" presented by Marie Ledecq at UCB and "Knowledge Based Prediction of Toxicity", given by David Watson from Lhasa Limited at the hands-on workshop we jointly ran.

You can also download free models and scripts to extend StarDrop. The most recent additions include:
You can find a full list of the free downloads that are available on our community site and if you have anything you'd like to share with the wider community of StarDrop users, please contactcommunity@optibrium.com.
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We've had a busy start to the year, having already presented and exhibited at seven events worldwide, but there's more to come. Here are the next events in our calendar:
  • RICT 2013 - Drug Discovery and Selection: When Chemical Biology meets Drug Design, Nice, France, 3-5 July
  • 6th Joint Sheffield Conference on Chemoinformatics, Sheffield, UK, 22-24 July
  • 17th RSC/SCI Medicinal Chemistry Symposium, Cambridge, UK, 8-11 September
  • 10th International ISSX Meeting, Toronto, Canada, 29 September - 3 October
  • Drug Discovery Re- Invented, Scottsdale, AZ, USA, 16-19 October
If you're attending any of these events, it would be great to catch up at our booth or between sessions.

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Please remember we are always happy to help, so feel free to contact us atinfo@optibrium.com or via our Community Forum with any questions. For online demos, case studies and detailed information visit www.optibrium.com
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