| Evolutionary algorithm [message #465] |
Tue, 12 February 2019 17:20  |
pc419714@ohio.edu
Messages: 20
Registered: February 2019
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Junior Member |
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When I use the evolutionary algorithm and select a scaffold it says the selected structures are left untouched. However the scaffolds are mutated. Is there any way to just mutate the R groups only and leave the skeletons unchanged? We are doing this to conform with certain criteria.
Thanks for this amazing software!
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| Re: Evolutionary algorithm [message #466 is a reply to message #465] |
Tue, 12 February 2019 18:40  |
thomas
Messages: 742
Registered: June 2014
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Senior Member |
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When you define the first generation of molecules, then you may double click any of them to open the structure in the structure editor. Use the lasso tool and select the scaffold, which should not be touched. When selected, all scaffold atoms and bonds should be drawn in red. Then close the editor. In the list of first generation molecules, the unmutable scaffolds should still be drawn in red. When starting the evolution, these atoms and bonds won't be changed in any way. I just checked that this is still working. See example image...
[Updated on: Tue, 12 February 2019 18:41] Report message to a moderator |
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addresses this issue. It was designed to compare the representative conformer sets of two molecules concerning their protein-binding potential. It classifies atoms that may contribute to binding using PDB statistics. The flexophore considers molecules similar, if they contains atoms that have similar binding behaviour to protein atoms if these atoms' relative 3D orientations are also similar. Depending on the conformational flexibility of individual molecules and the target you may achieve a significantly higher hit rate compared to random or diverse selection, if you preselect screening candidates by flexophore similarity.
