Processing malaria HTS results using KNIME: a tutorial
Greg Landrum, Knime presented the first talk of the BMGF 2018 season of Global Health Compound Design meetings. The first part described a series of workflows which analyse the output of a phenotypic malaria screen. These won first prize in the 2014 Teach-Deliver-Treat competition. The paper describing this work was published in F1000, July 2017 and revisions appeared this week. Part 2 covers using the RDKit nodes to: (1) Find the common scaffold for a set of compounds
(2) Enumerate a virtual library of molecules
(3) Find the key compound in a patent
Additional data and links to the workflows (with data) and slides will be available from the MMV website (https://www.mmv.org/research-developm...)
Video timeline:
0:00 Brief introduction to Knime
7:18 Malaria HTS processing workflow
25:00 Q&A
29:00 Chemistry in KNIME with the RDKit
32:44 Demo 1 - finding the scaffold for a set of compounds
36:57 Demo 2 - library enumeration
38:10 Demo 3- finding the key compound in a patent
47:15 End
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