From traditional to data-driven medicinal chemistry: A case study
Drug Discovery Today(2022)
摘要
•A data-driven medicinal chemistry model was explored in drug discovery.•Data science methods were used by medicinal chemists to varying extents.•Data analytics and visualization notably improved project time efficiency.•Predictive modeling was under-utilized but contributed to IP generation.•A concept was devised to educate next-generation medicinal chemists.
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关键词
Medicinal chemistry,Drug discovery,Chemoinformatics,Data science,Data-driven R&D
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