Computer-aided organic synthesis

Todd, Matthew H.

doi:10.1039/b104620a

Cited by 155 publications

(101 citation statements)

References 68 publications

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“…Some also require ranking of the bonds involved in the reaction and a scheme to compare reactions with an unequal number of bonds involved. 6 Besides the classical approaches to computer-aided reaction prediction and synthesis design, 13 in which the structures of the products are explicitly predicted from the structures of the reactants, or vice versa, other data-driven approaches have appeared related to the processing of chemical reactions data where the focus is on classification. Chen and Gasteiger have explored Kohonen neural networks to define a space of chemical reactions on a map, using physicochemical properties of the reaction center as the numerical representation of the reaction.…”

Section: Introductionmentioning

confidence: 99%

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

Zhang

Aires-de-Sousa

2005

J. Chem. Inf. Model.

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The automatic classification of chemical reactions is of high importance for the analysis of reaction databases, reaction retrieval, reaction prediction, or synthesis planning. In this work, the classification of photochemical reactions was investigated with no explicit assignment of the reacting centers. Classifications were explored with Random Forests or Kohonen neural networks in three different situations, using different levels of information: (a) pairs of reactants were classified according to the type of reaction they produce, (b) products were classified according to the type of reaction from which they can be synthesized, and (c) reactions were classified from the difference between the descriptors of the product and the descriptors of the reactants. In all cases molecular maps of atom-level properties (MOLMAPs) were used as descriptors. They are generated by a self-organizing map and encode physicochemical properties of the bonds available in a molecule. Correct classification could be achieved for approximately 90% of the 78 reactions in an independent test set.

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Section: Introductionmentioning

confidence: 99%

Structure-Based Classification of Chemical Reactions without Assignment of Reaction Centers

Zhang

Aires-de-Sousa

2005

J. Chem. Inf. Model.

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“…The many articles in the Encyclopedia of Computational Chemistry, that are collected under the link "Database and expert systems", edited by Johannes Gasteiger [23], and the websites of authors who cite these, provide a good entry point to recent efforts. Recent reviews include [24]. Recent research papers include [25].…”

Section: Organic Chemistrymentioning

confidence: 98%

Chemical calculations and chemicals that might calculate

Barnett

2008

Int J of Quantum Chemistry

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I summarize some applications of symbolic calculation to the evaluation of molecular integrals over Slater orbitals, and discuss some spin-offs of this work that have wider potential. These include the exploration of the mechanized use of analogy. I explain the methods that I use to do this, in relation to mathematical proofs and to modeling step by step processes such as organic syntheses and NMR pulse sequences. Another spin-off relates to biological information processing. Some challenges and opportunities in the information infrastructure of interdisciplinary research are discussed.

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“…The vinylquinolinone intermediate usually undergoes Diels-Alder reaction in the formation of bisquinoline heterocycles [31]. The computational analysis of this mechanism was first reported by Salvatella et al [32] by studying the reaction profile of cycloaddition reaction of acrylic esters with cyclopentadiene through the implementation of the combined AM1/MM3 computational method.…”

Section: Introductionmentioning

confidence: 98%