ACS session summary – Neglected and Rare Disease Drug Discovery Needs Open Data

Here is a summary of the session Co-chaired by Sean Ekins, Antony Williams and Joel S. Freundlich at the ACS on Sunday.

The session consisted of 3 presentations and 1 no show.

The first talk was given by Sean Ekins (Collaborative Drug Discovery) entitled “Looking back at mycobacterium tuberculosis mouse efficacy testing to move new drugs forward”.  He described the efforts with coauthors including (Dr. Williams and Dr. Freundlich) to curate and analyse a dataset of mouse in vivo information for tuberculosis research. He described various machine learning models based on 773 molecules and presented external testing and molecular descriptor analyses. In addition he highlighted the development of open-source fingerprints used in the new version of TB Mobile and to build models that could be shared openly.

The second talk by Antony Williams described “Royal Society of Chemistry developments to support open drug discovery”.  In particular he described their cheminformatics support of the Indian Open Source Drug Discovery effort working on Tuberculosis.  In addition he highlighted many of the projects such as PHARMASEA which is searching the oceans for new molecules. Finally he described the acquisition of MarinLit, a database of molecules from the oceans. This represents over 27,000 molecules to be added to ChemSpider.

Evan Bolton (NIH) presented “How can PubChem be leveraged for neglected and rare disease drug discovery?”. He listed NIH reseources for rare diseases like NCATS, TRND, GARD and others. He suggested it was not easy to get disease information in PubChem but they were thinking how to improve it. Evan proposed that scientists working on open source rare and neglected disease research could upload their data in PubChem.

This session may be one that could be expanded in future to track the developments in data and tools for rare and neglected diseases.

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