Tag Archive: machine learning

Dec
16

Collaborations Pharmaceuticals, Inc. Announce NIH Award to Develop New Software for Drug Discovery

Today I released the following Collaborations Pharmaceuticals Inc, announcement of our 3rd NIH grant this year. This is an SBIR and will fund software development to provide a tool the company will be able to use in its drug discovery programs but also make commercially available. It will build off our past publications on open …

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May
17

‘CDD Models’ Case Studies

I just posted some examples of how the Bayesian models and Fingerprints described previously here, here and here, can be used in CDD to build models (here, here and here), generate predictions and be used (or not) to export the models. For the test cases I used a few examples of public datasets. But the …

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Jun
26

Viva Collaboration! A new paper in a PLOS journal – and epic responses to reviewers

I am excited to say our new paper on Chagas Disease┬ájust published in PLOS Neglected Tropical Diseases. This was a relatively painless process compared to previous PLOS experiences. We submitted March 31, had reviews back by May 8th and the paper was finally accepted June 5th after some back and forth. We did have some …

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May
22

Open Source Bayesian Models (X2)

For the last 5-6 years I have been kind of obsessed (in a good way) with how perhaps we could try to get computational machine learning models for drug discovery to a point where they could be shared. The reasoning behind this being that we publish papers, but the models described in them never really …

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Oct
07

The most expensive data set I have modeled – dont blink (over $500M)

The cost of data generated in science is probably not something many people ponder. When I look back over some of the datasets I have looked at over the years its interesting to speculate on the costs of the underlying data. Working for pharmaceutical companies, data from specialist tests for toxicities (e.g. hERG) probably ran …

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Apr
14

iDrug – intelligent drug discovery

I gave a little futuristic talk the other week. I made a few edits and a few more ideas to tighten its focus. Most importantly I have changed the title and scope. I think we are approaching an era I have called iDrug or intelligent drug discovery. I hope its self explanatory. I begin by …

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Dec
09

Why Are We Still Doing Industrial Age Drug Discovery For Neglected Diseases in The Information Age?

Modern Times, one of my favorite Charlie Chaplin films was the latest inspiration for a little set of slides that summarizes a developing set of ideas for neglected disease research, specifically the focus is open TB research. Some of our recent work on TB machine learning for lead optimization here and Fusing datasets here builds …

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