Proteome-Scale Approach to Antibiotic Drug Discovery

Garry Pairaudeau of DaltonTx Limited in the United Kingdom, with Gemma Turon of the Fundació Ersilia Open Source Initiative in Spain, will develop a computational platform for analyzing large, in silico, chemical libraries to identify chemical starting points for drugs that target Mycobacterium tuberculosis. They will use AI-based protein structure modeling focused on the several-hundred known proteins whose targeting can inhibit M. tuberculosis growth. They will incorporate information on ligand binding from available databases of chemical library screening experiments and the ChemBL database of bioactive molecules with drug-like properties. Together, this information will highlight the target proteins and the binding sites most likely to be amenable to in silico screening. This predictive modeling will be distilled and deployed through the Ersilia Model Hub platform as an open resource for virtual screening of compound libraries for tuberculosis drug discovery.