Reposted by Nessa Carson
The AstraZeneca researchers’ tool uses cheminformatics and quantum mechanics to assess molecules’ conformations and transition states as part of pre-screening for problematic isomers.
Kirstine Anderson reports:
#ChemSky @rsc.org
www.chemistryworld.com/news/tool-fl...
chemistryworld.com
Tool flags ‘lurking menace’ isomers before they become an expensive problem for drug developers
Open-source workflow developed at AstraZeneca screens drug candidates for atropisomerism
![Screenshot from a paper. Text:
"To ensure consistency and accuracy in representing these metabolic molecules, each molecule was represented by its SMILES string. The SMILES strings recovered from PubChem were canonized using Indigo python package, ensuring a standardized description of the molecular structures [27]."
The word "canonized" is highlighted.](https://cdn.bsky.app/img/feed_thumbnail/plain/did:plc:mwuw4lezgo7w3tcsjpjeqrrl/bafkreiaperpi6ipohtrkswy4adtd6pp6z5f4lmdmtiv2wwcp2m2ndqhqnq)
