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|Título:||ChemT, a software for building template-based 3D chemical libraries.|
|Autor:||Abreu, Rui M.V.|
Froufe, Hugo J.C.
Daniel, Pedro O.M.
Queiroz, Maria João R.P.
Ferreira, Isabel C.F.R.
|Citação:||Abreu, Rui M.V.; Froufe, Hugo J.C.; Daniel, Pedro J.O.M.; Queiroz, Maria João R.P.; Ferreira, Isabel C.F.R. (2010). ChemT, a software for building template-based 3D chemical libraries. In VII Congresso Nacional de Bioquímica. Porto|
|Resumo:||ln the modem drug discovery process vast quantities of compounds are generated and there is a need for bioinformatic tools to efficiently create, manage and examine huge chemical compound libraries. Severa! software tools for drawing and generating chemical compounds structures are available, but they usually lack options for automatic generation of custom-made focused chemicallibraries. We have implemented ChemT (Chemical Templates), a free software too! that automates the process of preparing template-based three-dimensional chemical libraries. ChemT accepts severa! file fonnats and is able to select compounds by imposing limits according to different physicochemical properties or by applying a Lipinski Rule of Fives filter. The compounds on the library are subject to force field minimization and the resulting threedimensional sh·uctures can be recorded on severa! file fonnats more frequently used in Virtual Screening projects. ChemT was developed using C-sharp language and compiled for Windows using SharpDevelop3.5. For file fonnat conversions, properties calculation and compound energy minimization ChemT uses the OpenBabel OBDotNet library. For compound energy minimization ChemT uses the Universal Force Field available with OpenBabel. As supporters of free open-source software ChemT is freely available on his website (www.esa.ipb.pt/~ruiabreu/chemt). ChemT is a fast easy-to-use software that automatically generates three-dimensional chemical libraries by inputting a chemical template and functional groups of interest. A fairly self-explanatory Graphical User Interface is provided and severa! tools for compound filtering are included. ChemT can be a valuable too! for chemists interested in using virtual screening tools in arder to prioritize compounds for further chemical synthesis.|
|Aparece nas colecções:||CIMO - Resumos em Proceedings Não Indexados à WoS/Scopus|
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