Chemistry Development Kit

Ma, G.L., Cheng, Y.Y. Predicting Caco-2 permeability using support vector machine and Chemistry Development Kit. J. Pharm. Pharm. Sci. 2006, 9, 210-21. 

Guha, 1C (2006) Chemistry Development Kit (CDK) descriptor calculator GUI (v 0.46). http //cheminfo.informatics. indiana.edu/rguha/code/java/cdkdesc.html (accessed October 2006). 

Steinbeck, C., Hoppe, C., Kuhn, S., Floris, M., Guha, R, Willighagen, E. L. (2006) Recent developments of the Chemistry Development Kit (CDK) - an open-source JAVA library for chemo and bioinformatics. Curr Pharm Des 12(17), 2110-2120. 

The Chemistry Development Kit (CDK) Application Programming Interface (API) (7), OpenBabel (8), or CORINA... 

Steinbeck, C., Han, Y., Kuhn, S., Horlacher, O., Luttmann, E. and Willighagen, E. (2003) The chemistry development kit (CDK) an open-source Java library for chemo- and bioinformatics. 

Pfizer has recently evaluated open source descriptors and model building algorithms using a training set of approximately 50 000 molecules and a test set of approximately 25 000 molecules with human liver microsomal metabolic stability data. A C5.0 decision tree model demonstrated that the Chemistry Development Kit descriptors together with a set of SMARTS keys had good statistics (Kappa = 0.43, sensitivity = 0.57, specificity 0.91, positive predicted value (PPV) = 0.64) equivalent to models built with commercial MOE2D and the same set of SMARTS keys (Kappa = 0.43, sensitivity = 0.58, specificity... 

Steinbeck C, Han Y, Kuhn S, Horlacher O, Luttraann EE, Willighagen E (2003) The chemistry development kit(CDK) an open source JAVA library for Chemo-and Bioinformatics. J Chem Informat Model 43 493-500... 

SMILES notation of a molecule can be input to calculate properties/descriptors using open-source programs. The Chemistry Development Kit (CDK) is a scientific, Lesser General Public License (LGPL)-ed library for bio- and cheminformat-... 

Workflow is the connection of sequential steps for data management and analysis in chemistry. There are several tools for creating a workflow or pipelines Aeeehys ipeline Pilot [11], IDBS Chemsense (Inforsense snite) [12], chemistry development kit (CDK) Tavema [13], KNIME [14] etc. 

CDK Independent developers The Chemistry Development Kit (CDK) is a Java library for structural chemo- and bioinformatics. Calculates 260 types of descriptors http //cdk.sourceforge.neV... 

Over the past one-half of a century, the chemistry of carbenes in particular (and reactive intermediates in general) has developed in parallel to the plot of Doyle s tale. At first, only the footprints of the culprit were visible the structure of reaction products, the relative rates of their formation, the fates of isotopic labels, and other, often ingenious, but still indirect indicators were used to construct an ident-a-kit portrait of the various reactive intermediates. 

A wide array of derivatizing reagents has been developed, and this list keeps growing with each passing year. However, not all the reagents will be discussed here. Only those that have found more widespread acceptance will be detailed. Many of the more popular derivatizing chemistries are also available as commercial kits. This is more expensive (for materials), but also much more convenient. Additionally, any extra cost in materials will likely be offset by cost savings in method development (and in aspirin for headaches). 

What is required to drive this science forward is the development of many more reagents for the synthesis tool-kit. We require these to be catalytic or readily recyclable and available at a low cost. This will invariably mean that new polymers and support materials will have to be developed. There is also the need for greatly improved and more efficient scavenging and quenching agents to be developed in order to allow a wider range of chemistry to be carried out in a more efficient fashion. 

More recently, the Tc(I) compound [Tc(C0)3(H20)3]+ has become an important starting material for labeling organometallic pharmaceuticals. The compound can be prepared in water and at normal pressure. The use of the toxic gaseous CO was a problem, but a kit has recently been developed using solid nontoxic potassium boranocarbonate, which releases CO when hydrolyzed and which can reduce Tc(VII) to Tc(I). Therefore this kit should increase drastically the use of the precursor [Tc(C0)3(H20)3]+ for Tc and Tc studies. The chemistry of this molecule will be discussed in more details in a later section. 

The development of the instant radiopharmaceutical kit in the 1970s was followed by the development of technetium imaging agents for renal, skeletal, and hepatobiliary imaging. At that time, the coordination chemistry of technetium was not well understood and as a result, the early radiopharmaceuticals are not fully characterized. Studies of the coordination chemistry of technetium intensified in the late 1970s leading to the discovery of Tc brain, heart, and renal agents. These... 

Michael Kralik received his PhD in chemistry from the University of Utah with postdoctorate studies in chemistry, pharmacology, and toxicology He has been faculty at the university and has conducted many faculty and staff development seminars. Kralik has established product development and manufacturing operations domestically and internationally, and has directed the development of hundreds of products for major corporations in chemical, medical, pharmaceutical, and electronics industries. He has developed K-12 science curricula, teacher inservice workshops, and many award-winning educational toys, games, and science kits. 

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