Cancer Research UK Cancer Therapeutics Unit, Division of Cancer Therapeutics, The Institute of Cancer Research, 15 Cotswold Road, London SM2 5NG, UK; Department of Data Science, The Institute of Cancer Research, 15 Cotswold Road, London SM2 5NG, UK.
Department of Data Science, The Institute of Cancer Research, 15 Cotswold Road, London SM2 5NG, UK.
Cell Chem Biol. 2018 Feb 15;25(2):194-205.e5. doi: 10.1016/j.chembiol.2017.11.004. Epub 2017 Dec 14.
Chemical probes are essential tools for understanding biological systems and for target validation, yet selecting probes for biomedical research is rarely based on objective assessment of all potential compounds. Here, we describe the Probe Miner: Chemical Probes Objective Assessment resource, capitalizing on the plethora of public medicinal chemistry data to empower quantitative, objective, data-driven evaluation of chemical probes. We assess >1.8 million compounds for their suitability as chemical tools against 2,220 human targets and dissect the biases and limitations encountered. Probe Miner represents a valuable resource to aid the identification of potential chemical probes, particularly when used alongside expert curation.
化学探针是理解生物系统和验证靶标的重要工具，但在选择用于生物医学研究的探针时，很少基于对所有潜在化合物的客观评估。在这里，我们描述了 Probe Miner：Chemical Probes Objective Assessment 资源，利用大量的公共药物化学数据来对化学探针进行定量、客观、数据驱动的评估。我们评估了超过 180 万个化合物，以确定它们作为针对 2220 个人类靶标的化学工具的适用性，并剖析了遇到的偏见和局限性。Probe Miner 是一个有价值的资源，可以帮助识别潜在的化学探针，特别是与专家策展一起使用时。
