<?xml version="1.0" encoding="UTF-8"?><xml><records><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Orti, L.</style></author><author><style face="normal" font="default" size="100%">Carbajo, R. J.</style></author><author><style face="normal" font="default" size="100%">Pieper, U.</style></author><author><style face="normal" font="default" size="100%">Eswar, N.</style></author><author><style face="normal" font="default" size="100%">Maurer, S. M.</style></author><author><style face="normal" font="default" size="100%">Rai, A. K.</style></author><author><style face="normal" font="default" size="100%">Taylor, G.</style></author><author><style face="normal" font="default" size="100%">Todd, M. H.</style></author><author><style face="normal" font="default" size="100%">Pineda-Lucena, A.</style></author><author><style face="normal" font="default" size="100%">Sali, A.</style></author><author><style face="normal" font="default" size="100%">M. A. Marti-Renom</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">A kernel for open source drug discovery in tropical diseases</style></title><secondary-title><style face="normal" font="default" size="100%">PLoS Negl Trop Dis</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2009</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&amp;db=PubMed&amp;dopt=Citation&amp;list_uids=19381286</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">4</style></number><volume><style face="normal" font="default" size="100%">3</style></volume><pages><style face="normal" font="default" size="100%">e418</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><abstract><style face="normal" font="default" size="100%">BACKGROUND: Conventional patent-based drug development incentives work badly for the developing world, where commercial markets are usually small to non-existent. For this reason, the past decade has seen extensive experimentation with alternative R&amp;D institutions ranging from private-public partnerships to development prizes. Despite extensive discussion, however, one of the most promising avenues-open source drug discovery-has remained elusive. We argue that the stumbling block has been the absence of a critical mass of preexisting work that volunteers can improve through a series of granular contributions. Historically, open source software collaborations have almost never succeeded without such &quot;kernels&quot;. METHODOLOGY/PRINCIPAL FINDINGS: HERE, WE USE A COMPUTATIONAL PIPELINE FOR: (i) comparative structure modeling of target proteins, (ii) predicting the localization of ligand binding sites on their surfaces, and (iii) assessing the similarity of the predicted ligands to known drugs. Our kernel currently contains 143 and 297 protein targets from ten pathogen genomes that are predicted to bind a known drug or a molecule similar to a known drug, respectively. The kernel provides a source of potential drug targets and drug candidates around which an online open source community can nucleate. Using NMR spectroscopy, we have experimentally tested our predictions for two of these targets, confirming one and invalidating the other. CONCLUSIONS/SIGNIFICANCE: The TDI kernel, which is being offered under the Creative Commons attribution share-alike license for free and unrestricted use, can be accessed on the World Wide Web at http://www.tropicaldisease.org. We hope that the kernel will facilitate collaborative efforts towards the discovery of new drugs against parasites that cause tropical diseases.</style></abstract><notes><style face="normal" font="default" size="100%">Orti, Leticia Carbajo, Rodrigo J Pieper, Ursula Eswar, Narayanan Maurer, Stephen M Rai, Arti K Taylor, Ginger Todd, Matthew H Pineda-Lucena, Antonio Sali, Andrej Marti-Renom, Marc A United States PLoS neglected tropical diseases PLoS Negl Trop Dis. 2009;3(4):e418. Epub 2009 Apr 21.</style></notes></record><record><source-app name="Biblio" version="7.x">Drupal-Biblio</source-app><ref-type>17</ref-type><contributors><authors><author><style face="normal" font="default" size="100%">Orti, L.</style></author><author><style face="normal" font="default" size="100%">Carbajo, R. J.</style></author><author><style face="normal" font="default" size="100%">Pieper, U.</style></author><author><style face="normal" font="default" size="100%">Eswar, N.</style></author><author><style face="normal" font="default" size="100%">Maurer, S. M.</style></author><author><style face="normal" font="default" size="100%">Rai, A. K.</style></author><author><style face="normal" font="default" size="100%">Taylor, G.</style></author><author><style face="normal" font="default" size="100%">Todd, M. H.</style></author><author><style face="normal" font="default" size="100%">Pineda-Lucena, A.</style></author><author><style face="normal" font="default" size="100%">Sali, A.</style></author><author><style face="normal" font="default" size="100%">M. A. Marti-Renom</style></author></authors></contributors><titles><title><style face="normal" font="default" size="100%">A kernel for the Tropical Disease Initiative</style></title><secondary-title><style face="normal" font="default" size="100%">Nat Biotechnol</style></secondary-title></titles><dates><year><style  face="normal" font="default" size="100%">2009</style></year></dates><urls><web-urls><url><style face="normal" font="default" size="100%">http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&amp;db=PubMed&amp;dopt=Citation&amp;list_uids=19352362</style></url></web-urls></urls><number><style face="normal" font="default" size="100%">4</style></number><volume><style face="normal" font="default" size="100%">27</style></volume><pages><style face="normal" font="default" size="100%">320-1</style></pages><language><style face="normal" font="default" size="100%">eng</style></language><notes><style face="normal" font="default" size="100%">&lt;p&gt;Orti, Leticia Carbajo, Rodrigo J Pieper, Ursula Eswar, Narayanan Maurer, Stephen M Rai, Arti K Taylor, Ginger Todd, Matthew H Pineda-Lucena, Antonio Sali, Andrej Marti-Renom, Marc A P01 AI035707/AI/NIAID NIH HHS/United States P01 GM71790/GM/NIGMS NIH HHS/United States R01 GM54762/GM/NIGMS NIH HHS/United States U54 GM074945/GM/NIGMS NIH HHS/United States Research Support, N.I.H., Extramural Research Support, Non-U.S. Gov’t United States Nature biotechnology Nat Biotechnol. 2009 Apr;27(4):320-1.&lt;/p&gt;</style></notes></record></records></xml>