4 ms·
Would be great to also add the ability to calculate the tanimoto coefficient for cheminformatics purposes.
by zinclozenge 3y ago
Would be great to also add the ability to calculate the tanimoto coefficient for cheminformatics purposes.
- nikita 3y agoWould love to work with you on that! Please dm to https://twitter.com/neondatabase https://twitter.com/neondatabase
- nikita 3y agoCan you say more about the use case?
- zinclozenge 3y agoYea, I mean basically there are a variety of techniques for encoding molecules as vectors. Morgan/circular fingerprints (cf https://darkomedin-datascience.medium.com/data-science-for-drug-discovery-research-morgan-fingerprints-using-alanine-and-testosterone-92a2c69dd765 https://darkomedin-datascience.medium.com/data-science-for-d... as a quick google search) are one way of encoding to bit vectors, and the Tanimoto similarity is a well validated measure of similarity (because of the bit vectors, cf https://en.wikipedia.org/wiki/Chemical_similarity https://en.wikipedia.org/wiki/Chemical_similarity). Virtual screens of molecules frequently use steps to filter out molecules, one of which is via chemical similarity.
- nikita 3y agoCan our team reach out? please email nikita@neon.tech and we will help you out.