Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics

The computer-aided discovery of novel family of the 5-HT 6 serotonin receptor ligands among derivatives of 4-benzyl-1,3,5-triazine

(2017) Dorota Łażewska et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Experimental and kinetic modeling study of the pyrolysis and oxidation of 1,5-hexadiene: The reactivity of allylic radicals and their role in the formation of aromatics

(2017) Florence H. Vermeire et al.   FUEL

Prediction of Organic Reaction Outcomes Using Machine Learning

(2017) Connor W. Coley et al.   ACS Central Science

Group additive kinetic modeling for carbon-centered radical addition to oxygenates and β-scission of oxygenates

(2016) Paschalis D. Paraskevas et al.   AICHE JOURNAL

Group additive modeling of substituent effects in monocyclic aromatic hydrocarbon radicals

(2016) Alper Ince et al.   AICHE JOURNAL

Computer-Assisted Synthetic Planning: The End of the Beginning

(2016) Sara Szymkuć et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reaction Decoder Tool (RDT): extracting features from chemical reactions

(2016) Syed Asad Rahman et al.   BIOINFORMATICS

Reaction Mechanism Generator: Automatic construction of chemical kinetic mechanisms

(2016) Connie W. Gao et al.   COMPUTER PHYSICS COMMUNICATIONS

Computer-Aided Discovery: Toward Scientific Insight Generation with Machine Support

(2016) Victor Pankratius et al.   IEEE INTELLIGENT SYSTEMS

Automatic Mechanism and Kinetic Model Generation for Gas- and Solution-Phase Processes: A Perspective on Best Practices, Recent Advances, and Future Challenges

(2015) Ruben Van de Vijver et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Kinetics and Products of Vinyl + 1,3-Butadiene, a Potential Route to Benzene

(2015) Zachary J. Buras et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Atom mapping with constraint programming

(2014) Martin Mann et al.   Algorithms for Molecular Biology

A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility

(2014) Wendy A. Warr   Molecular Informatics

Organic synthesis: The robo-chemist

(2014) Mark Peplow   NATURE

EC-BLAST: a tool to automatically search and compare enzyme reactions

(2014) Syed Asad Rahman et al.   NATURE METHODS

Algorithm for Reaction Classification

(2013) Hans Kraut et al.   Journal of Chemical Information and Modeling

Computer-aided Discovery of Potential Inhibitors for Transthyretin-related Amyloidosis

(2013) Zheng-Li Zhou et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

Theoretical study on intramolecular hydrogen transfer of 1-methylbutyl peroxide radical

(2013) Min Li et al.   PETROLEUM CHEMISTRY

InChI - the worldwide chemical structure identifier standard

(2013) Stephen Heller et al.   Journal of Cheminformatics

Automatic reaction mapping and reaction center detection

(2013) William Lingran Chen et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Genesys: Kinetic model construction using chemo-informatics

(2012) Nick M. Vandewiele et al.   CHEMICAL ENGINEERING JOURNAL

Accurate Atom-Mapping Computation for Biochemical Reactions

(2012) Mario Latendresse et al.   Journal of Chemical Information and Modeling

Stereochemically Consistent Reaction Mapping and Identification of Multiple Reaction Mechanisms through Integer Linear Optimization

(2011) Eric L. First et al.   Journal of Chemical Information and Modeling

Computing Atom Mappings for Biochemical Reactions without Subgraph Isomorphism

(2011) Markus Heinonen et al.   JOURNAL OF COMPUTATIONAL BIOLOGY

Maximum common subgraph isomorphism algorithms and their applications in molecular science: a review

(2011) Hans-Christian Ehrlich et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Methyl formate oxidation: Speciation data, laminar burning velocities, ignition delay times, and a validated chemical kinetic model

(2010) S. Dooley et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

An Open-Source Java Platform for Automated Reaction Mapping

(2010) John D. Crabtree et al.   Journal of Chemical Information and Modeling

Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions

(2010) Gabriel da Silva et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Automatic Determination of Reaction Mappings and Reaction Center Information. 1. The Imaginary Transition State Energy Approach

(2008) Robert Körner et al.   Journal of Chemical Information and Modeling