Hot on the heels of our presentations and posters at the ACS meeting in Boston, we now have several papers in press that detail research conducted with collaborators. These cover topics as diverse as large dataset analysis for Tuberculosis and malaria research, ADME/Tox modeling with open source technologies and some thoughts on what may be useful developments for cheminformatics. If you would like to receive pre-prints please contact us here.
Analysis and hit filtering of a very large library of compounds screened against Mycobacterium tuberculosis.
Ekins S, Kaneko T, Lipinski CA, Bradford J, Dole K, Spektor A, Gregory K, Blondeau D, Ernst S, Yang J, Goncharoff N, Hohman MM, Bunin BA.
Mol Biosyst. 2010 Sep 8. [Epub ahead of print]PMID: 20835433 [PubMed – as supplied by publisher]
When pharmaceutical companies publish large datasets: an abundance of riches or fool’s gold?
Ekins S, Williams AJ.
Drug Discov Today. 2010 Aug 21. [Epub ahead of print]PMID: 20732447 [PubMed – as supplied by publisher]
Using Open Source Computational Tools For Predicting Human Metabolic Stability and Additional ADME/Tox Properties.
Gupta R, Gifford EM, Liston T, Waller CL, Hohman M, Bunin BA, Ekins S.
Drug Metab Dispos. 2010 Aug 6. [Epub ahead of print]PMID: 20693417 [PubMed – as supplied by publisher]
Chemical Space: Missing Pieces in Cheminformatics.
Ekins S, Gupta RR, Gifford E, Bunin BA, Waller CL.
Pharm Res. 2010 Aug 4. [Epub ahead of print]PMID: 20683645 [PubMed – as supplied by publisher]