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Robotic Drug Discovery: An Automated Design and Synthesis System to Boost SAR Investigations

Tuesday, 19 June 2018 17:20
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Tsukasa Ishihara

Dr Tsukasa Ishihara, National Institute of Advanced Industrial Science and Technology (AIST), gave this presentation at the "Streamlining Drug Discovery" symposium held in Tokyo, Japan on 5 June 2018.

Abstract
We propose an innovative automated architecture to accelerate drug discovery. The system consists of computational drug design programs integrated with robotic compound synthesis apparatus. The computational programs design potentially novel candidates based on tacit knowledge which is automatically extracted from tens of thousands of papers in the medicinal chemistry field, and predict their profiles based on the state-of-the-art machine learning technologies including deep learning. Flow reactors are a key operation device integrated with preparative chromatography to synthesize a series of analogous molecules. Our system has elucidated novel potent compounds comparable to a clinical candidate.

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