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 …
Category Archive: collaborative science and computers
Jan
15
ACS San Diego Talks
My schedule for the ACS in San Diego came through today – if you want to catchup please get in touch! PAPER ID: 2393678 PAPER TITLE: Virtual collaborations for developing Sanfilippo syndrome treatments on a shoestring (final paper number: SCHB 5) DIVISION: Division of Small Chemical Businesses SESSION: Start-up Businesses in Drug Discovery SESSION TIME: …
Dec
28
2015 in review
2015 saw the continuation of some research themes from 2014, namely some work on Ebola, rare diseases and Bayesian models for neglected diseases. At the end of the year several papers are in press for next year so more to come. As usual there were some ups and downs in getting some of these to see …
Dec
15
Pitching a rare disease treatment, vouchers and more underscores need for collaboration
Over the last few weeks I have been pitching the Phoenix Nest enzyme replacement work with LaBioMed in New York, working on proofs for several papers (here and here) and putting a blog together on the need for the rare pediatric disease priority review voucher. This is in addition to the usual grant writing projects …
Nov
20
Sanofi and AZ share 210,000 compounds -can we go further?
In the Wall Street Journal today (section B), nestled under an article on Star Wars aim to be a Box -office behemoth, was a small article by Denise Roland on drug giants. This described the news that AstraZeneca and Sanofi announced they will each share 210,000 of their compounds from their 2-3 million libraries. This …
Oct
20
Collaboration to find compounds active against Ebola
Our latest contribution to the Ebola literature came out today. A collaboration with Peter Madrid (SRI International), Robert Davey and Manu Anantpadma (Texas Biomedical Research Institute), Alex Clark (Molecular Materials Informatics) and Joel Freundlich (Rutgers). Last year I posted a few times on Ebola here, here here and here. This interest all stemmed from some …
Oct
14
Posters and talks at SERMACS
I will be attending the upcoming SERMACS meeting in Memphis November 4-7, 2015 and here are the following talks and poster accepted this week. Hope to see you there. ABSTRACT ID: 2352895 ABSTRACT TITLE: Combining metabolite-based pharmacophores with Bayesian machine learning models for Mycobacterium tuberculosis drug discovery (Final paper number: 13) SESSION: General Computational Chemistry …
Sep
22
A case for cheaper drug discovery and development
The news has been covering biotech/ pharma for the last few days and it is not a good thing, all because of Turing Pharmaceuticals decision to hike the price of their drug 5000%, which is an old antimalarial called pyrimethamine. Not surprising the decision was met with an outcry. But looking at the basis for …
Sep
11
C&EN’s Advances in Drug Discovery and Development
Next Thursday at 10am EST I will be giving a virtual seminar at this virtual symposium – you can find out more and see all the other speakers too. This is a first for me – So I hope for some interaction via Twitter #CENSYM15 Slides are done, now I just have to prepare what …
Jul
16
What’s needed for TB: A critical analysis of the drug discovery pipeline and efforts
After attending the Gordon conference on Tuberculosis (TB) drug discovery (without breaking the rules on describing what was presented) I think I can safely make a few general comments which were already in my mind before the meeting. This week what stood out for me was the lack of knowledge of all the efforts that …
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