SYBYL의 새로운 업데이트 버전인 SYBYL-X 2.0이 출시 되었습니다.
이번 업데이트는 SYBYL-X 1.3에서 발견된 몇 가지 오류 수정 및 아래와 같은 변화들을 포함합니다. 가장 대표적인 변경점은 MSS(Molecular Spreadsheet)의 기능이 월등히 향상된 MDE(Molecular Data Explorer)가 적용된 것입니다. MDE의 기능을 미리 확인해 보시고 싶으시다면, 첨부된 pdf 파일의 플래시 무비를 참조하여 주십시오.
• Mac OS-X 10.6.x (Snow Leopard)
• 32-bit and 64-bit Windows 7, 32-bit Windows XP SP3
• 32-bit and 64-bit Red Hat Enterprise Linux versions 5 and 6
Molecular Data Explorer (MDE)
- The MDE includes fully synchronized viewers:
• An updated molecular spreadsheet.
• A 3D Viewer with its own toolbar and most of the graphics features of the SYBYL window.
Browse through the structures or overlay them. Display a UNITY query, a ligand or a protein active site as a reference.
• A Grid View of the 2D structures.
• Graphing mechanisms with right-click customization:
• Scatter plot
• Structure similarity map (introduced with SYBYL-X 1.2 in the QSAR Project Manager)
- New features of the updated MDE include the ability to:
• Import data and compounds by merging the open dataset and the contents of files in a wide variety of formats.
• Calculate multiple properties at once.
• Define and apply filter rules.
• Print any of the viewers or save its image.
• Reopen an MDE with all its component viewers in their saved state.
QSAR Project Manager
• The CoMSIA and EVA methods have been added to the list of descriptors that can be computed and used to create models.
General SYBYL-X 2.0 Enhancements
• Invisible hydrogens connected to selected heavy atoms are selected implicitly and are affected by
subsequent operations applied to the selection.
Typical usage scenarios include:
• View the binding site of a protein or color it for contrast
• Delete the ligand or extract it into another molecule area
• Render the ligand in capped sticks for contrast
• Label specific atoms
• Create a surface on a ligand
• The ligand database included with the biopolymer dictionary has been regenerated from RCSB’s Ligand
Depot. The new file ($TA_ROOT/biopolymer/tables/ligand_db.def) includes 12975 entries, which greatly improves the atom and bond typing of ligands and modified residues read in from PDB files.
• Several movies provide a quick introduction to various aspects of SYBYL workflows. All are accessible
within the Tripos Bookshelf.
• Support of Commercial Queuing Systems for Surflex-Dock and Surflex-Sim.