Score compounds using 275 frequent hitter rules published in the Lilly-Medchem-Rules

Davies, Julia, University of California, San Francisco, https://orcid.org/0000-0002-1194-1055

Julia.Davies@ucsf.edu

Published Sep 01, 2019 on Dryad. https://doi.org/10.7272/Q6V122Z9

Cite this dataset

Davies, Julia (2019). Score compounds using 275 frequent hitter rules published in the Lilly-Medchem-Rules [Dataset]. Dryad. https://doi.org/10.7272/Q6V122Z9

Abstract

Robert Bruns and Ian Watson published 275 rules to identify frequent hitters based on 18-years of experiments at Eli-Lilly. This protocol requires the Lilly-Medchem-Rules to be installed on the server and accessible to Pipeline Pilot.

Reference: Rules for Identifying Potentially Reactive or Promiscuous Compounds

GitHub Repository: Lilly-Medchem-Rules

This protocol is being made available in conjunction with an upcoming publication.

Methods

Please refer to Materials and Methods and Supplementary Material of the associated manuscript, Small molecule inhibitors of the human recombination-associated ATPase, RAD54.

Usage notes

Requires access to Pipeline Pilot Core Set, Pipeline Pilot Chemistry Collection, and the Eli-Lilly Lilly-Medchem-Rules