Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis Export

@article{citeulike:3888446, abstract = {doi: 10.1021/ci800344p We present a workflow that leverages data from chemogenomics based target predictions with Systems Biology databases to better understand off-target related toxicities. By analyzing a set of compounds that share a common toxic phenotype and by comparing the pathways they affect with pathways modulated by nontoxic compounds we are able to establish links between pathways and particular adverse effects. We further link these predictive results with literature data in order to explain why a certain pathway is predicted. Specifically, relevant pathways are elucidated for the side effects rhabdomyolysis and hypotension. Prospectively, our approach is valuable not only to better understand toxicities of novel compounds early on but also for drug repurposing exercises to find novel uses for known drugs.}, author = {Scheiber, Josef and Chen, Bin and Milik, Mariusz and Sukuru, Sai C. and Bender, Andreas and Mikhailov, Dmitri and Whitebread, Steven and Hamon, Jacques and Azzaoui, Kamal and Urban, Laszlo and Glick, Meir and Davies, John W. and Jenkins, Jeremy L.}, citeulike-article-id = {3888446}, citeulike-linkout-0 = {http://dx.doi.org/10.1021/ci800344p}, citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ci800344p}, citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/19138165}, citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=19138165}, doi = {10.1021/ci800344p}, journal = {Journal of Chemical Information and Modeling}, keywords = {deconvolution, multitargets, polypharmacology, prediction, reuse, statistics, target\_fishing, toxicology}, number = {0}, posted-at = {2009-02-19 13:23:20}, priority = {2}, title = {Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis}, url = {http://dx.doi.org/10.1021/ci800344p}, volume = {0}, year = {0000} }

TY - JOUR ID - citeulike:3888446 L3 - citeulike-article-id:3888446 N2 - doi: 10.1021/ci800344p We present a workflow that leverages data from chemogenomics based target predictions with Systems Biology databases to better understand off-target related toxicities. By analyzing a set of compounds that share a common toxic phenotype and by comparing the pathways they affect with pathways modulated by nontoxic compounds we are able to establish links between pathways and particular adverse effects. We further link these predictive results with literature data in order to explain why a certain pathway is predicted. Specifically, relevant pathways are elucidated for the side effects rhabdomyolysis and hypotension. Prospectively, our approach is valuable not only to better understand toxicities of novel compounds early on but also for drug repurposing exercises to find novel uses for known drugs. IS - 0 JF - Journal of Chemical Information and Modeling TI - Gaining Insight into Off-Target Mediated Effects of Drug Candidates with a Comprehensive Systems Chemical Biology Analysis VL - 0 KW - deconvolution KW - multitargets KW - polypharmacology KW - prediction KW - reuse KW - statistics KW - target_fishing KW - toxicology AU - Scheiber, Josef AU - Chen, Bin AU - Milik, Mariusz AU - Sukuru, Sai AU - Bender, Andreas AU - Mikhailov, Dmitri AU - Whitebread, Steven AU - Hamon, Jacques AU - Azzaoui, Kamal AU - Urban, Laszlo AU - Glick, Meir AU - Davies, John AU - Jenkins, Jeremy PY - 2000/// UR - http://dx.doi.org/10.1021/ci800344p ER -