That's where the InChIKey comes in: https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-015-0068-4.pdf
Using the InChIKey, the process of comparing the chemical structure of 02 compounds is reduced to comparing 02 text strings.
It is truly amazing the depth and breadth of Open Data and open knowledge currently available in the life sciences space.
My team and I are trying to integrate some of that knowledge in a platform that helps sponsors to make better decisions faster.
Stage 01: Chemical structure analysis.
- Evaluate the chemical structure of the new compound against the chemical structure of all pre-approved (and withdrawn) drugs. Across both EU and US. Sources: InChIKey / UniChem / EMBL-EBI: identify similar structures. [https://www.ebi.ac.uk/training/online/course/unichem-embl-ebi%E2%80%99s-mapping-tool-small-molecule-dat]
Please note that this software is licensed under the GNU AGPL.
Contact NIHPO for a commercial license, or if you're interested in licensing a customized version of the NIHPO Synthetic Health Data Platform.
©️ 2007-2021 NIHPO, Inc. Version 07 August 2021.