Structure-based classification of chemical reactions without assignment of reaction centers.

@article{citeulike:1460946, abstract = {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.}, address = {CQFB and REQUIMTE, Departamento de Qu\'{i}mica, Faculdade de Ci\^{e}ncias e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal.}, author = {Zhang, Q. Y. and Aires-de-Sousa, J. }, citeulike-article-id = {1460946}, doi = {http://dx.doi.org/10.1021/ci0502707}, issn = {1549-9596}, journal = {J Chem Inf Model}, keywords = {joao, molmap}, number = {6}, pages = {1775--1783}, posted-at = {2007-07-17 09:45:00}, priority = {2}, title = {Structure-based classification of chemical reactions without assignment of reaction centers.}, url = {http://dx.doi.org/10.1021/ci0502707}, volume = {45}, year = {2005} }

TY - JOUR ID - citeulike:1460946 L3 - citeulike-article-id:1460946 TI - Structure-based classification of chemical reactions without assignment of reaction centers. JF - J Chem Inf Model VL - 45 IS - 6 SP - 1775 EP - 1783 AD - CQFB and REQUIMTE, Departamento de Química, Faculdade de Ciências e Tecnologia, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal. SN - 1549-9596 N2 - 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. KW - joao KW - molmap AU - Zhang, QY AU - Aires-de-Sousa, J PY - 2005///c UR - http://dx.doi.org/10.1021/ci0502707 ER -