Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
Nadine Schneider,Daniel M. Lowe,R. Sayle,G. Landrum
2015 · DOI: 10.1021/ci5006614
Journal of Chemical Information and Modeling · 181 Citations
TLDR
The development of a new fingerprint for chemical reactions is presented and its usefulness in building machine-learning models and in similarity assessment is validated.