Comments for Don Pellegrino's Blog http://www.donpellegrino.com/blog Undeveloped research ideas. Fri, 28 May 2010 17:44:31 +0000 hourly 1 http://wordpress.org/?v=3.0.1 Comment on Popularity of Computation Tools by Perry http://www.donpellegrino.com/blog/?p=32&cpage=1#comment-4232 Perry Fri, 28 May 2010 17:44:31 +0000 http://www.donpellegrino.com/blog/?p=32#comment-4232 I think a better metric would be based on tag usage. I use R and matlab, but instead of bookmarking their homepages, I use matlab and cran_r tags for pages I might like to reference later. Does delicious provide an API to count total tag usage? I think a better metric would be based on tag usage. I use R and matlab, but instead of bookmarking their homepages, I use matlab and cran_r tags for pages I might like to reference later. Does delicious provide an API to count total tag usage?

]]> Comment on Visualizing the State of Ugi Reaction Experimentation by Jean-Claude Bradley http://www.donpellegrino.com/blog/?p=9&cpage=1#comment-5 Jean-Claude Bradley Sun, 23 Nov 2008 10:11:37 +0000 http://www.donpellegrino.com/blog/?p=9#comment-5 In terms of accessing the virtual space of possible Ugi products from lists of starting materials, Rajarshi Guha has created a web service for this using SMILES strings: http://rguha.ath.cx/~rguha/cicc/combilib/vl This is how we create virtual libraries and evaluate them in silico for potential as inhibiting certain enzymes of interest (like malarial parasite's falcipain-2). The compounds are then ranked as lists of SMILES codes. For example see DEXP-014: http://usefulchem.wikispaces.com/D-EXP014 Note that the vast majority of these compounds have not been characterized in the literature - as we make them and characterize them we upload that info onto ChemSpider. Eventually we publish in traditional peer-reviewed journals some of the information. In terms of accessing the virtual space of possible Ugi products from lists of starting materials, Rajarshi Guha has created a web service for this using SMILES strings:
http://rguha.ath.cx/~rguha/cicc/combilib/vl

This is how we create virtual libraries and evaluate them in silico for potential as inhibiting certain enzymes of interest (like malarial parasite’s falcipain-2). The compounds are then ranked as lists of SMILES codes.

For example see DEXP-014: http://usefulchem.wikispaces.com/D-EXP014

Note that the vast majority of these compounds have not been characterized in the literature – as we make them and characterize them we upload that info onto ChemSpider. Eventually we publish in traditional peer-reviewed journals some of the information.

]]> Comment on Research Projects by chemistry science projects | Digg hot tags http://www.donpellegrino.com/blog/?p=7&cpage=1#comment-3 chemistry science projects | Digg hot tags Wed, 19 Nov 2008 22:58:24 +0000 http://www.donpellegrino.com/blog/?p=7#comment-3 [...] Vote Research Projects … [...] [...] Vote Research Projects … [...]

]]> Comment on Research Projects by Jean-Claude Bradley http://www.donpellegrino.com/blog/?p=7&cpage=1#comment-2 Jean-Claude Bradley Wed, 19 Nov 2008 09:24:25 +0000 http://www.donpellegrino.com/blog/?p=7#comment-2 I look forward to collaborating with you on the information science perspective you're taking on Open Notebook Science. I look forward to collaborating with you on the information science perspective you’re taking on Open Notebook Science.

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