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Advisor(s)
Abstract(s)
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.
Description
Keywords
Citation
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