Cheminformatics.

The article discusses the impact of molecular databases and open-source chemistry software on drug discovery in chemistry research, focusing on the use of computer science technology to manage chemical information. Topics include data mining, the Chemical Markup Language, the use of algorithms in mo...

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Detalles Bibliográficos
Publicado en:	Communications of the ACM Vol. 55; no. 11; pp. 65 - 76
Autores principales:	Wegner, Joerg Kurt, Sterling, Aaron, Guha, Rajarshi, Bender, Andreas, Faulon, Jean-Loup, Hastings, Janna, O'Boyle, Noel, Overington, John, van Vlijmen, Herman, Willighagen, Egon
Formato:	Artículo
Publicado:	Association for Computing Machinery Nov2012
Materias:	Computers in the chemical industry Computer science Chemical research Database management software Drug development Data mining Computer software Computer network resources
Acceso en línea:	Ver este registro en EBSCOhost

Descripción
Sumario:	The article discusses the impact of molecular databases and open-source chemistry software on drug discovery in chemistry research, focusing on the use of computer science technology to manage chemical information. Topics include data mining, the Chemical Markup Language, the use of algorithms in molecular encoding, the International Chemical Identifier for computational chemical matching, predictive modeling, molecular design, and the use of electronic lab notebooks in knowledge management. The chemical databases ChEMBLdb and PubChem are mentioned.