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.
Supported Platforms • 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.