Janus kinase 1 (JAK1) is a human tyrosine kinase protein essential for cytokine signalling. It was recently reported that JAK1 plays a critical role in metastasis formation by enabling cell contractions. This makes JAK1 a very attractive cancer drug target. The available JAK1 crystal structures prompted us to set up a structure-based screening protocol against JAK1. The mcule vendor database and the molecular library of the National Cancer Institute (NCI) were screened against JAK1 by using this protocol. Several promising JAK1 inhibitor candidates were identified by these virtual screens and the most interesting compounds will be tested by biological in vitro assays.The virtual screens were conducted by using cheminformatic tools available at mcule.com accessible for everyone interested. Mcule also provides several other virtual screening tools and filtering techniques making the screening protocols flexible and customizable.

Seeking for novel JAK1 inhibitors: A case study for using web drug discovery tools in mcule.com

243rd National Meeting (2012)

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