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작성일 : 10-03-18 18:05
[Software] [Tripos] Webinar 공지: Use of Pharmacophore, Shape and Receptor Components in SYBYL’s UNITY for Compound Virtual Screening
 글쓴이 : 티앤제이테크
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   https://tripos.webex.com/mw0306l/mywebex/default.do?nomenu=true&siteur… [3773]
SYBYL의 강력한 Virtual Screening 도구인 UNITY에 대한 webinar가 아래와 같이 진행될 예정이오니 많은 관심과 참여를 부탁 드립니다. 링크를 클릭하시면 해당 webinar에 등록하실 수 있습니다.

Date & Time: 2010년 3월 31일 (수) 오전 12시 (자정)

Panelist(s) Info: Narasinga Rao, Ph.D.

Duration: 1 시간
 
Description: Compound virtual screening can be broadly grouped into two distinct methods involving either the ligand’s pharmacophore (ligand-based) or the receptor’s 3D-structure (structure-based). In spite of certain advantages with each of these approaches, there are other limitations. For example, if the ligand-based based screening suffers from lack of receptor focus, the receptor-based screening is blind to the compound SAR. SYBYL’s UNITY offers features pertaining to both ligand and receptor components, which could be combined to focus compound hits towards a given receptor target.

The presentation describes the application of UNITY for virtual screening of molecules by incorporating pharmacophore, ligand shape and, protein pocket constraints for focused compound mining. Two examples will be shown illustrating this approach. The first one demonstrates the general method using cdk2 kinase inhibitors as test case. In the second example, the method is applied to a compound set used for HTS screening. Results of virtual screening are compared with that of experimental HTS.

세미나는 Q&A 세션을 포함하여 1시간 동안 진행될 예정입니다.
실시간으로 참여하지 못하신 분들은 2~3일 안에 관련링크에서 녹화된 내용을 보실 수 있습니다.

* The presenter is grateful to SCYNEXIS Inc., Research Triangle Park, North Carolina, for its permission to present this work.