Target Prediction for an Open Access Set of Compounds Active against Mycobacterium tuberculosis
Author Summary Mycobacterium tuberculosis is a major worldwide pathogen infecting millions individuals every year. Additionally, the number of antibiotic resistant strains has dramatically increased over the last decades. Trying to address this challenge, the pharmaceutical company GlaxoSmithKline has recently published the results of a large-scale high-throughput screen (HTS) that resulted in the release of 776 chemical compound structures active against tuberculosis. We have used this dataset of compounds as input to our computational approach that integrates historical bioassay data, chemical properties and structural comparisons. We propose 139 targets alongside their respective hit compounds and made them open to the wider scientific community. Our hope is that the availability of the experimental data from GSK and our computational analysis will encourage further research providing validated therapeutically targets against this devastating disease.
3 Oct 2013 ... VK, LY, and JRB are paid employees of GlaxoSmithKline (GSK). This does not alter our adherence to the PLOS policies on sharing data and ...