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Mapping biologically active chemical space to accelerate drug discovery
A specialized platform for innovative research exploration — ASPIRE — in preclinical drug discovery could help study unexplored biologically active chemical space through integrating automated synthetic chemistry, high-throughput biology and artificial intelligence technologies.
With increasing understanding of the molecular basis of disease in the last 30 years, a major roadblock to timely translation into new therapies has been the inability to efficiently identify new areas of biologically active small-molecule chemical space1. Ideally, new chemical probes and drug leads that selectively modulate disease targets and pathways would be produced rapidly and inexpensively, but despite some progress in the past decade2, the fundamental challenge of exploring chemical space to define new biology remains largely unsolved. Recently, however, advances in chemistry automation and machine learning/artificial intelligence (AI)3 have raised the prospect of their integration with high-throughput biological screening, assay automation engineering and informatics to enable dramatically more effective, even unsupervised, exploration of biologically active chemical space.
Automating drug discovery
Unexplored therapeutic opportunities in the human genome
