化学空间
药物发现
计算生物学
高通量筛选
质谱法
筛选技术
小分子
化学
选择(遗传算法)
计算机科学
药物靶点
组合化学
纳米技术
生化工程
生物信息学
生物
机器学习
材料科学
色谱法
生物化学
工程类
作者
Renaud Prudent,D. Allen Annis,Peter J. Dandliker,Jean‐Yves Ortholand,Didier Roche
标识
DOI:10.1038/s41570-020-00229-2
摘要
Affinity selection-mass spectrometry (AS-MS) is a high-throughput screening (HTS) technique for drug discovery that enables rapid screening of large collections of compounds to identify ligands for a specific biomolecular target. AS-MS is a binding assay that is insensitive to the functional effects a ligand might have, which is important because it lets us identify novel ligands irrespective of their binding site. This approach is gaining popularity, notably due to its role in the emergence of useful agents for targeted protein degradation. This Perspective highlights the use of AS-MS techniques to explore broad chemical space and identify small-molecule ligands for biological targets that have proven challenging to address with other screening paradigms. We present chemical structures of reported AS-MS hits to illustrate the potential of this screening approach to deliver high-quality hits for further optimization. AS-MS has, thus, evolved from being an infrequent alternative to traditional HTS or DNA-encoded library strategies to now firmly establishing itself as a HTS approach for drug discovery.
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