The Teach-Discover-Treat (TDT) initiative was launched in 2012 to provide high quality computational chemistry tutorials that impact education and drug discovery for neglected diseases. TDT partnered with research organizations to provide chemistry and biochemistry follow-up to the computational design and selection of lead compounds such as: compound acquisition, medicinal chemistry synthesis, and biochemical assays. TDT's inaugural competition focused on the discovery of new compounds to target neglected diseases such as malaria and African sleeping sickness. Through the competition, computational models and tutorials were developed and made available to the public. Three challenges that highlight various aspects of the computational paradigm for drug discovery were included in the first TDT competition: 1) analysis of HTS data to build predictive models for further hit finding; 2) structure-based design to identify new chemotypes; and 3) structure-based design to develop medicinal chemistry strategy. A fourth category in the competition captured general innovative drug discovery workflows with applicability to drug discovery for neglected diseases. The resulting computational chemistry tutorials and models provide an excellent resource for the scientific community regarding best practices in the area of computer-aided drug discovery.

Drug discovery through Teach-Discover-Treat initiative

246th National Meeting (2013)

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