Identifying representative kinases for inhibitor evaluation via systematic analysis of compound-based target relationships

Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome

“…The source of multi-kinase inhibitor data set was an in-house compiled database of human kinase inhibitors assembled from public repositories comprising 112,624 unique inhibitors with activity against 426 kinases [1] . As potency measurements, IC 50 , K i , or K d values were mostly used.…”

“… A large set of multi-kinase inhibitors with high-confidence activity data was assembled and used to generate network representations revealing kinase relationships based upon shared inhibitors [1] . Compounds and activity annotations were originally selected from public repositories and organized in an in-house database from which the data set was extracted and curated.…”

“…The new data set comprises more than 36,000 inhibitors with multiple activity annotations for a total of 420 human kinases (providing 81% coverage of the human kinome), representing a total of ∼127,000 kinase-inhibitor interactions. Use of the data is not limited to the network application reported in [1] . It can also be used, for example, for different types of compound promiscuity analysis or machine learning (such a multi-task modeling).…”

“…Value of the Data The large curated set of multi-kinase inhibitors with 81% coverage of the human kinome provides an extensive resource for promiscuity analysis and the exploration of inhibitor-based kinase relationships. Systematic organization of these relationships enabled the identification of small sets of kinases whose inhibitor binding profiles are representative of many others [1] . The data set is designed to complement kinase drug discovery projects in academia and the pharmaceutical industry by providing a wealth of inhibitor information for kinases of interest as well as template compounds for multi-kinase drug design.…”

“…The large curated set of multi-kinase inhibitors with 81% coverage of the human kinome provides an extensive resource for promiscuity analysis and the exploration of inhibitor-based kinase relationships. Systematic organization of these relationships enabled the identification of small sets of kinases whose inhibitor binding profiles are representative of many others [1] .…”