化学
药物发现
药品
计算生物学
药理学
生物化学
医学
生物
作者
Cara E. Brocklehurst,Eva Altmann,C. Bon,Holly J. Davis,David W. Dunstan,Peter Ertl,Carol Ginsburg‐Moraff,Jonathan E. Grob,Daniel J. Gosling,Guillaume Lapointe,Alexander N. Marziale,Heinrich M. Mues,Marco Palmieri,Sophie Racine,Richard I. Robinson,Clayton Springer,Kian L. Tan,William Ulmer,R. Wyler
标识
DOI:10.1021/acs.jmedchem.3c02029
摘要
We herein describe the development and application of a modular technology platform which incorporates recent advances in plate-based microscale chemistry, automated purification, in situ quantification, and robotic liquid handling to enable rapid access to high-quality chemical matter already formatted for assays. In using microscale chemistry and thus consuming minimal chemical matter, the platform is not only efficient but also follows green chemistry principles. By reorienting existing high-throughput assay technology, the platform can generate a full package of relevant data on each set of compounds in every learning cycle. The multiparameter exploration of chemical and property space is hereby driven by active learning models. The enhanced compound optimization process is generating knowledge for drug discovery projects in a time frame never before possible.
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