Learning to Predict Chemical Reactions
- 7 August 2011
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Chemical Information and Modeling
- Vol. 51 (9), 2209-2222
- https://doi.org/10.1021/ci200207y
Abstract
No abstract availableKeywords
This publication has 34 references indexed in Scilit:
- Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy SurfacesJournal of Chemical Theory and Computation, 2009
- No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction MechanismsJournal of Chemical Information and Modeling, 2009
- Study on the Reaction Mechanism and Kinetics of the Thermal Decomposition of NitroethaneIndustrial & Engineering Chemistry Research, 2009
- Tunable Machine Vision-Based Strategy for Automated Annotation of Chemical DatabasesJournal of Chemical Information and Modeling, 2009
- Molecules in Silico: A Graph Description of Chemical ReactionsJournal of Chemical Information and Modeling, 2007
- Bounds and Algorithms for Fast Exact Searches of Chemical Fingerprints in Linear and Sublinear TimeJournal of Chemical Information and Modeling, 2007
- Mining chemical structural information from the drug literatureDrug Discovery Today, 2006
- A growing string method for determining transition states: Comparison to the nudged elastic band and string methodsThe Journal of Chemical Physics, 2004
- A Graph-Based Toy Model of ChemistryJournal of Chemical Information and Computer Sciences, 2003
- Automated derivation of reaction rules for the EROS 6.0 system for reaction predictionAnalytica Chimica Acta, 1990