Informatics Matters Ltd.
We present a new collaborative drug discovery environment that integrates multiple vendor toolkits into a platform that has been designed with an emphasis on high performance and ease of use. Multiple commercial and open source toolkits are integrated as well as several publicly available sources of chemical and biological data, making it easy to build cheminformatics workflows using best of breed components and to visualize, analyze and manipulate results without the user needing to worry about issues like software installation, software interoperability, format conversions or where the data resides.
A web based front end designed specifically for end user scientists allows data to be generated, processed and analyzed in a very simple and intuitive manner. Data and workflows can be shared with specific collaborators or made public.
For the purpose of this workshop we will concentrate on using these tools for lead generation and virtual screening workflows with components for structure database search, virtual library generation, physico-chemical property and toxicology prediction, and 2D and 3D screening and clustering techniques. As such this provides an attractive environment for scientists to operate and collaborate on drug discovery.
This will include activities like:
1. querying structure databases to identify compounds of potential interest
2. generating virtual libraries targeted at specific targets
3. filtering molecules based on physico-chemical and ADMET properties
4. virtual screening using 2D and 3D techniques
5. visualising and analysing results