We chemists have a mind-boggling amount
of software available to help us in our research tasks. The problem is
that for all this software we hardly can do our work in the lab anymore,
or is it our work to sit on the computer all day?
Let's not go into this
discussion, but let's think how we could use the software programs more
efficiently. The answer is already given by companies like Accelrys,
Inforsense. Instead of learning many programs, let a few gurus select
programs and develop workflows, and we chemists push one button to get
the results. It might be more than one button that we have to push, and
we have to investigate if the programs are suitable for our problem.
But, in general most things that we do are part of workflows and many
tasks can be automated.
Microsoft offers the free-of-charge Windows
Workflow Foundation (WF), a framework for quickly building workflow
enabled applications. We don't have to worry any more about the
framework, but can concentrate on the so called "activities"; the
programs that do the tasks, i.e. a program that calculates a logP. (In
Pipeline Pilot, activities are called components.)
We provide the end-user a GUI (graphical
user interface) for execution of the workflow. The user can submit
multiple workflows simultaneously. Every executed workflow gets
persisted (stored) in a Microsoft SQL Server Express database
(free-of-charge database), thus allowing the user to suspend execution
of the workflow at any time and allows resuming the workflow at a later
The central database allows users within
project groups to share the work on a given submitted workflow.
Every activity in a given workflow is
traced in the SQL Server database, thus providing a complete archive log
of every executed workflow.
Every activity defined in a workflow is a
component that can be reused in other workflows. Since the Workflow
Foundation is free and fully published a worldwide community is actively
working on new activities. This allows to quickly design new workflows
respectively add functionality to existing workflows.
In comparison to other workflow or
pipelining software, we concentrate on providing finished applications.
With this application the end user works without having to learn other
programs. We do not provide a pipelining tool where you can drop
activities to generate your own worksflows.
We have developed as application the
Lead Finder, the
CWM Global Search and work on a
CWM Tox Predictor. These are sequential
workflows. The user submits a set of data and in return gets a sorted
list or a subset.
In addition to sequential workflows,
Microsoft's Workflow Foundation supports “event driven” workflows, such
as the submission of an expense report , or (in chemistry) a compound
We will develop workflow applications on
demand, please contact us at