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작성일 : 10-04-02 09:48
[Tripos] 2010.3.30. Webinar: Use of Pharmacophore, Shape and Receptor Components in SYBYL’s UNITY for Compound Virtual Screening
 글쓴이 : 티앤제이테크 (210.♡.60.176)
조회 : 8,457  
   https://tripos.webex.com/ec0605lb/eventcenter/recording/recordAction.d… [3873]
일      시:  2010년 3월 31일 (수) 오전 12시 (자정)
연사정보: Narasinga Rao, Ph.D.,
길      이: 59분
내      용:
 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.