Jan
18
**UPDATE As of 21st Jan 2016 please note the actual structure of BIA 10-2474 changed to this. I thought it perhaps worth trying other computational approaches with BIA 10-2474. First up is the similarity ensemble analysis (SEA) from the Shoichet lab. This also makes use of ChEMBL (version 16 data). This seems to agree …
May
28
Today I was talking to one of my old mentors from my postdoc days (in big pharma), for the first time in a few years. I realized that working with him and exposure to computational chemistry software was a real turning point in my career in 1996. Several more turning points later …and I am …
May
26
Ever since embarking on my pretty unusual career path in leaving big pharma in 2001, I have been faced with several forks in the road, hard decisions on which way to go. To join a software company or not? work with university spin out? – some were good decisions others less so. Since 2008 I …
Dec
15
A year in collaborative publications, the ups and downs and a few random comments as well (with a big thanks to all involved): 1. Ekins S and Freundlich JS and Coffee M, A common feature pharmacophore for FDA-approved drugs inhibiting the Ebola virus, F1000research, 3: 277, 2014. This came initially from a Twitter exchange of …
May
07
I put a few abstracts left over from the last meeting in Texas into the ACS for the San Francisco meeting and so I will be busy in the coming months preparing for this. see you in San Francisco, California, August 10-14, 2014. PAPER ID: 22104 PAPER TITLE: “Collaborative Sharing of Molecules and Data in …
Apr
17
Its been something I continually grapple with. As a non academic doing a diverse range of scientific projects how could I come up with a vision statement (if indeed I needed one as I have managed for 18 years without one). A few days ago I put a research statement together. I think it basically …
Apr
14
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 …
Feb
20
One minute it’s submitted to the AppStore, then its approved and available already. It is amazing how fast these things can happen! Yes you are wondering what is it, well its TB Mobile version 2.0 *. When the Idea appeared to develop the TB Mobile app in 2012 I had no idea that we would …
Jan
29
A few weeks ago before the SLAS meeting I was invited to give a phone interview with Robert Roe at Scientific Computing World. I think he has accurately captured what I said and presented at the SLAS meeting. I would recommend reading the brief article. I really hope we can inspire others to create more …
Jan
22
So due to family travel limitations I was only at the SLAS meeting this year for a day (Monday) and I am very grateful for them waiving my registration to be there. In that time I gave the talk on mobile app workflows and presented a poster. I also attended the meeting last year, and …
