Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity
Author:
Affiliation:
1. Novartis Institutes for BioMedical Research, Novartis Campus, 4002 Basel, Switzerland
2. NextMove Software, Ltd., Innovation Centre, Unit 23, Science Park, Milton Road, Cambridge CB4 0EY, United Kingdom
Funder
Novartis
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/ci5006614
Reference40 articles.
1. A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility
2. Algorithm for Reaction Classification
3. RSC’s RXNO Ontology:http://www.rsc.org/ontologies/RXNO/index.asp(accessed January 2015).
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