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PubChem, CentiScaPe, GastroPlus

The National Center for Biotechnology Information has released abeta version of a SOAP web services interface for its PubChem database. A description of the service, as as well examples of how to use it with the Taverna workflow software, is available here.

The Center for BioMedical Computing at the University of Verona has released CentiScaPe release 1.0, a Cytoscape plug-in that calculates network centralities —  topological parameters that allow node-by-node quantification of the reciprocal relationship between the nodes in a biological network.
In biological networks, nodes have specific topological properties that are important to score. Computing centrality indexes may help accomplish this goal, by classifying nodes according to their capability to influence the function of other nodes in the network, according to the CentiScaPe developers. By combining this analysis with experimental data concerning node attributes, it may be possible to identify critical nodes and regulatory circuits in a context-specific manner, they said.

Simulations Plus has released an upgrade to its GastroPlus software used to simulate absorption, pharmacokinetics, and pharmacodynamics of drugs in oral and intravenous dosage forms.
The company said that the new IVIVCPlus Module provides a better way for formulation scientists to perform in vitro-in vivo correlations. Another module, PKPlus, which is used to fit pharmacokinetic parameters to data from a single intravenous dose, can now be applied to multiple data sets and also a mix of both intravenous and oral doses, the company said.
The company said it has also developed a new kidney model that provides more accurate prediction of how drugs are cleared in the urine.

Filed under

The Scan

Shape of Them All

According to BBC News, researchers have developed a protein structure database that includes much of the human proteome.

For Flu and More

The Wall Street Journal reports that several vaccine developers are working on mRNA-based vaccines for influenza.

To Boost Women

China's Ministry of Science and Technology aims to boost the number of female researchers through a new policy, reports the South China Morning Post.

Science Papers Describe Approach to Predict Chemotherapeutic Response, Role of Transcriptional Noise

In Science this week: neural network to predict chemotherapeutic response in cancer patients, and more.