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SeeSAR: what's new?

2019-04-10

version 9.0

Modes – modes – modes. Version 9 represents another major leap in SeeSAR's evolution, fully adopting the 'modes' concept. Molecules can be transferred freely between modes as you carry out various different tasks. This gives you much more flexibility while maintaining a structured overview. To help you keep track of where you are, we distinguish the modes using a beautiful backlit color scheme, focused top center on the mode switch but found throughout the tool to guide navigation.

Alongside this major interface redesign, you'll find many more enhancements in version 9:

  • Full control over your binding site
    Now when you load a protein, you must first define what is protein and what is ligand. After that, you can switch to the new Binding Site mode, where you then have complete control over the binding site definition. Load a molecule as a starting point or find the empty cavities (pockets) in your protein — detected by our DoGSite algorithm — and select residues surrounding the molecule or a pocket. Finally, you can fine-tune the binding site definition manually by clicking on residues in 3D that you would like to include or exclude.
  • Docking reloaded
    If you happen to know the binding mode for one compound in a congeneric series, and you know which fragments you want to keep in place while you dock related compounds, you can now use the new, template-based docking algorithm. This is not only much faster but also more accurate when you already know that the common fragment must stay in position. The new, parallel FlexX 4.0 machinery — at work behind the scenes — can also carry out pharmacophore-based docking. This is NOT just a post-filtering of docking results, but the pro-active generation of docking solutions that fulfill the given constraints. All of this is nicely bundled in the new Docking mode.
  • More helpful gems
    In SeeSAR 9 you can save proteins to PDB file; In Docking mode, you may export the binding site to run XXL docking calculations with FlexX 4 separately on a cluster or in the cloud; Until now, protein surfaces could only be visualized for proteins of limited size — this restriction no longer applies; Also — saving the best little gem for last — you can now just (right mouse) drag and drop a png of your ligand from the 2D widget: the 2D widget context menu also supports sdf or even vector graphics svg formats.

2018-09-12

version 8.1

2018-06-05

version 8.0

2018-03-29

version 7.3

2018-01-10

Inspirator version 7.2

2017-10-13

version 7.1

2017-09-12

version 7.0

2017-07-06

version 6.1

2017-06-19

version 6.0

2017-04-12

version 5.6

2017-01-12

version 5.5

2016-10-19

version 5.4

2016-08-26

version 5.3

2016-07-21

version 5.2

2016-06-27

version 5.1

2016-05-27

version 5.0

2016-03-17

version 4.2

2016-02-10

version 4.1

2015-11-18

version 4.0

2015-09-04

version 3.3

2015-07-24

version 3.2

2015-07-10

version 3.1

2015-04-14

version 3.0

2015-03-11

version 2.2

2015-01-26

version 2.1

2014-12-15

version 2.0

2014-11-03

version 1.6

2014-09-23

version 1.5

2014-08-21

version 1.4

2014-07-08

version 1.3

2014-06-16

version 1.2

2014-05-19

version 1.1

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