Oct 16, 2012, Burlingame, California —Collaborative Drug Discovery (CDD), a provider of a web-based collaborative drug discovery software platform, announced they have launched a mobile app for iOS that can assist tuberculosis drug discovery researchers.
“As part of our NIAID funded phase II STTR ‘Identification of novel therapeutics for tuberculosis combining cheminformatics, diverse databases and logic based pathway analysis’ we have used data from CDD which we have previously published1 to create a free mobile app to assist in sharing knowledge on small molecules and their Tuberculosis targets and pathways,” explained Sean Ekins, Ph.D., D.Sc., VP Science, CDD. “The mobile computing revolution is here and as scientists we can take advantage of this for increasing collaboration and sharing knowledge.”
There has been a considerable increase in high throughput screening to identify hits as starting points for potential therapeutics. Even though 1000’s of hits have been identified they are often lacking target assignments which would help in assessing utility and for target-based optimization. TB Mobile was designed for the facile browsing of molecules and associated targets. It includes published data on target, essentiality, links to literature, genes, pathways and human homolog information. The TB Mobile app displays molecule structure and links to the bioinformatics data. Researchers can input a molecule structure, perform a similarity search, and infer potential targets or search by targets to retrieve compounds known to be active…all without even logging in.
“Surprisingly, to our knowledge, this is the first mobile app for this disease. We hope it will also help raise awareness of the potential for learning from pre-existing data and how it could help with some of the difficult problems that hamper progress,” Dr. Ekins added.
The app was developed in collaboration with Molecular Materials Informatics, Inc., a Montreal, Canada based company, headed by Dr. Alex M. Clark, and data curation was performed with Dr. Malabika Sarker (Stanford Research International).
The project described was supported by Award Number 2R42AI088893-02 from the National Institutes of Allergy and Infectious Disease. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Allergy and Infectious Disease.
About Collaborative Drug Discovery, Inc.
CDD (www.collaborativedrug.com) provides a widely used web-based drug discovery software platform on the market. “CDD Vault™” is the secure, private industrial-strength database combining traditional drug discovery informatics (registration and SAR) with social networking capabilities. “CDD Collaborate™” enables real-time collaboration by securely exchanging selected confidential data with external researchers. “CDD Public™” enables researchers to mine a unique aggregation of information from a variety of scientific data providers.
About Molecular Materials Informatics, Inc.
The company (http://molmatinf.com) mission is to produce a new generation of cheminformatics software which can be accessed from a wide variety of environments and spans a broad range of chemistry. The emphasis is on disruptive technologies, particularly mobile devices, cloud-based services and professionally oriented social networking, which are currently redefining the entire software industry. Apps developed include MolSync, SAR Table, MolPrime, Open Drug Discovery Teams, Approved Drugs, Reaction101, Yield101, Green Solvents, ChemSpider Mobile and SPRESImobile.
Media Contacts: Barry Bunin, PhD, Collaborative Drug Discovery, (650) 204-3084, [email protected]
- Sarker, M.; Talcott, C.; Madrid, P.; Chopra, S.; Bunin, B. A.; Lamichhane, G.; Freundlich, J. S.; Ekins, S. Combining cheminformatics methods and pathway analysis to identify molecules with whole-cell activity against Mycobacterium Tuberculosis. Pharm Res 2012, 29, 2115-2127.