What's New in SeeSAR 13 'Midas'?
19Enter the next stage of modern and sophisticated drug discovery with SeeSAR ‘Midas’. Version 13 was developed to be used as a powerful but user-friendly tool for the generation of goal-oriented results — with a single click!
The novel ideation engine is called ‘MedChemesis’: a ligand mutation tool to create a series of close analogs to a query compound based on common medicinal chemistry reactions. MedChemesis can be accessed in the Inspirator Mode to sample the proximal chemical space around a compound for promising modifications (e.g., bioisosteric replacement of a carboxylic acid for a tetrazole group, introduction of a halogen or methyl group to increase potency, or replacement of a carbon for a nitrogen atom inside an aromatic ring system). With a total of 290 most common medicinal chemistry transformations, MedChemesis explores a plethora of analogs guided by binding site topology in the most efficient way — without the need of full enumeration of all possibilities.
Alongside several quality-of-life software improvements, another great feature has been added to augment the on-screen design experience: Users can now visualize the target/protein surface. Several coloring and visualization options (based on lipophilicity, chain colors, opaque/transparent, …) are available to create meaningful figures based on your needs. The features does not end there: All 3D surface representations can be exported via SeeSAR glb file export to be used in presentations to visually transfer the core messages of your science!
Download SeeSAR: https://www.biosolveit.de/download/?p...
0:00 Welcome
01:46 3D rendering pipeline upgrade
02:30 Linux version support
03:48 Migrating from older projects
04:28 MedChemesis (concept & motivation)
06:28 The new "What's New"
08:25 MedChemesis (Hands-on)
12:32 The new "progress bar"
13:31 MedChemesis (analysis of results)
15:56 MedChemesis (advanced usage with Ph4)
17:44 Protein surfaces
24:14 Enhanced 3D model export
26:16 Keyboard shortcuts for table actions
27:49 Enhanced control on checked molecules
29:53 Improved notifications
31:24 New filtering options
32:29 Improved Hydescorer definition file export
33:20 Thank you
#medchem #compchem #drugdiscovery #drugdesign #CADD #virtualscreening
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