As part of an ongoing project to consolidate and upgrade the bioisosteres functionality in PP, we are collecting 'classic' bioisosteric transformations, i.e. traditional transformations or rules used in medicinal chemistry to modify or optimize active compounds.
You can contribute in a couple of ways:
I have attached an RD file with a set of transformations compiled by Chris Lowden and previously included as part of the MedChem Workbench protocols. Maybe this set can serve as a starting point for this effort.
On a related topic, we are also looking for good molecular descriptors for calculating similarity between pairs of potentially bioisosteric fragments. Things like topological pharmacophore fingerprints have been used for this purpose. Any suggestions?
Thanks,
Moises
You can contribute in a couple of ways:
- By posting your favorite (non-proprietary ...) transformations in RXN or SMIRKS format.
- By suggesting good review articles or publications on this field.
I have attached an RD file with a set of transformations compiled by Chris Lowden and previously included as part of the MedChem Workbench protocols. Maybe this set can serve as a starting point for this effort.
On a related topic, we are also looking for good molecular descriptors for calculating similarity between pairs of potentially bioisosteric fragments. Things like topological pharmacophore fingerprints have been used for this purpose. Any suggestions?
Thanks,
Moises
