During the last 12 months we have been working to build a suite of Library Design tools for a global community of medicinal chemists employing parallel methods. Early on it was recognized that many of the tools used for Library Design were used in other workflows throughout drug discovery. In addition, we found that using SciTegic Pipeline Pilot was a very efficient way to build and deliver applications to a distributed set of users. These tools have been delivered using a web-based interface, SciTegic Pipeline Pilot as an "integration" tool, and SOAP services as a way to get the actual computational work done.
For these reasons and others, we embarked upon making our property calculators and other computational methods available as modules that could simply be referenced when necessary. We have found that using SOAP to provide access to these methods to be a very nice way to provide this modularity. At the same time, using SOAP to access these methods presents a number of challenges to building reliable applications.
In this presentation we describe how we have used SOAP to build these applications and some of the experiences with SOAP that we have had while building these applications.