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snoopyzhao至尊木蟲(chóng) (職業(yè)作家)
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【分享】Silicos goes Open Source
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PRESS RELEASE: SILICOS NV PORTS ITS PROPRIETARY COMPUTATIONAL CHEMISTRY SOFTWARE INTO THE OPEN SOURCE DOMAIN On June 22, 2010, the Belgium-based computational chemistry company Silicos NV has made a strategic decision to port the majority of its proprietary software into the open source arena. The decision has been made to port all of these tools and the corresponding C/C++ API's into the Open Babel environment under a GNU GPL licensing scheme. This strategic decision will position Silicos NV as one of the leading computational chemistry services companies to support the open source business model. According to Hans De Winter, Silicos' CSO, 'the decision will allow Silicos to move forward rapidly on the expanding wave of open source software tools, and will significantly expand its possibilities of providing services to customers in the pharmaceutical and biotechnological industry.' About Silicos' proprietary software tools Spectrophores™ are Silicos' patented 3D-field descriptors. Spectrophores™ are a one-dimensional description of three-dimensional molecular properties, such as atomic electrostatic charges, atomic lipophilicity, atomic softness, atomic electrophilicity and shape. Spectrophores™ have been succesfully used for clients to build sophisticated QSAR models in combination with many statistical modelling algorithms like bayesian classification and support vector machines. Due to their numeric nature, Spectophores™ are well-suited for the calculation of self-organising maps. Pharao is Silicos' implementation of a pharmacophore-based alignment tool. It uses a Gaussian representation of pharmacophoric features and generates an alignment between pairs of a set of pharmacophores. The resulting match is quantified using different measures including a Tanimoto coefficient. Piramid is Silicos' software tool incorporating a shape-based alignment between pairs of molecules. Again, the resulting match is quantified using different measures including a Tanimoto coefficient. Finally, Cosmos™ is Silicos' patented technology for the design of novel molecules using an evolutionary algorithm and using user-specified scoring functions. The tool has been adapted to be used in a fragment-based discovery enviroment. It has been succesfully used in a number of drug discovery programs in which Cosmos™ was able to generate novel chemistry that has not been described before. The strength of Cosmos™ lies in its multi-objective optimisation algorithm as well as in the fact that virtually all kinds of scoring functions can be integrated. About Silicos NV Silicos NV is providing services in the field of computational chemistry and virtual screening. The company was founded in 2005 by two former employees of a major pharmaceutical company in Belgium and a former researcher at the ESAT-group of the Catholic University of Louvain. Silicos is a spin-out of the Catholic University of Louvain. For more information For more information regarding Silicos NV, please visit the website at www.silicos.com or contact Wilfried Langenaeker at +32 478 98 12 20. Silicos NV Wetenschapspark 7 B-3590 Diepenbeek Belgium www.silicos.com |
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