Computer Chemistry Consultancy - XML4Pharma, Katzelbachweg 18, A-8052 Thal, Austria,


Web-enabling & web-services

i18n and XML

Molecular Modeling

Following achievements in the area of web-enabling and web-services are worth mentioning:

  • SOAP enabling of a number of Bioinformatics packages at a research institute, using Perl, C and C++, as well at client side (service consumer) as at server side (service provider)

  • Development and implementation (in Java) of a neural network for the prediction of biodegradability of surfactants. The neural network was implemented as a Java applet and made available at a password protected web site through the corporate's intranet.

  • Development of a Java applet implementing the theory of Miller and Macosko for the prediction of properties of polymeric networks (thermosets), as in coatings (paints) and adhesives. This tool was made available on the intranet of the worlds largest coatings company.

    Also for an alternative theory (Bauer), a Java applet was constructed and deployed on this company's intranet. Specific for the Bauer-theory is that it takes into account the molecular weight distribution of one or more of the components (be it polymer or crosslinker), as is the case in many practical systems.

  • Development and web-deployment of software for the prediction of Hoy's δ-parameter for chemical substances. This software increased the efficiency of research at a major coatings company considerably. Before the web-enablement of this software, researchers at this company performed the calculations using a spreadsheet program, which was very user-unfriendly (leading to many errors), and of which different versions existed (uncontrolled software deployment).

    Analogously, an web application was developed for the prediction of compatibility of possible plasticizers with PVC. Before the availability of this application, researchers at this chemical company in most cases had no idea whether their envisages plasticizer would mix with PVC or not. It is clear that this application increased the efficiency of their research considerably.

    Both these applications were soon regarded as "killer applications" within the company.

  • Development of a web-interface for software for the prediction of hydrophobicity and partition coefficients (XLogP). The software was only available on expensive SGI workstations (so that only a few people could perform the calculations). After the web-interfacing all researchers within the company could simply sketch a molecule on their PC, and then with one click perform a partition coefficient calculation.

    XLogP logo
  • Development of a web interface for MOPAC, the well known semi-empirical quantumchemical software. The calculation itself is performed on the server, and when it is ready, the submitter automatically gets an e-mail with the results. At the same time, an e-mail with details of the calculation is send to the company's quantum chemistry specialist for inspection.

  • Development and web-enabling of a neural network for the prediction of CMC's of surfactants.

  • Web-enabling of a QSAR for the prediction of toxicity of a peticular class of chemical compounds. This QSAR was developed by a coworker of the toxicity lab. After this coworker left the company, noone could use the QSAR anymore as it was embedded in a special package which was mastered only by this coworker. We then translated the QSAR in a Java program and then made the QSAR available through the intranet, so that the users only needed a browser.

  • Development of a web-tool for the calculation of vapor pressures using a data base with Antoine-coefficients.

Some achievements in the area of Internationalization and of XML:

  • Active member of several workgroups (ODM development, Compliance, Educational) at CDISC, the organization for the development of new standards for Clinical Data Exchange.
    Designer and developer of the CDISC ODM Checker, which checks CDISC ODM files against the standard (tool donated to CDISC).

  • Introduction of XML and Java to the central Information Services Department and Information Management of a pharmaceutical company.

  • Co-initiation of first XML-submission to EMEA of a complicated electronic dossier.

    EMEA logo
  • Co-initiation of a project for the development of a web-application for translation of texts for pharmaceutical information leaflets, in many (also non-Western) languages and character sets, and stored into a database in XML-format (internationalization).

In the area of molecular modeling our achievements are: