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pnas2018-draft-v11JK.pdf (11.12 MB)

Re-Designing Hazardous Chemicals with Target-Specific Toxicities by Learning from Structure-Based Drug Design

revised on 24.08.2018, 13:57 and posted on 24.08.2018, 14:07 by Traci Clymer, Vanessa Vargas, Eric Corcoran, Robin Kleinberg, Jakub Kostal
Chemicals are the basis of our society and economy, yet many existing chemicals are known to have unintended adverse effects on human and environmental health. Testing all existing and new chemicals on animals is both economically and ethically unfeasible. In this paper, a new in silico framework is presented that affords redesign of existing hazardous chemicals in commerce based on specific molecular initiating events in their adverse outcomes pathways. Our approach is based on a successful methodology implemented in computational drug discovery, and promises to dramatically lower costs associated with new chemical development by synergistically addressing chemical function and safety at the design stage.


PhRMA Foundation Start-up grant,


Email Address of Submitting Author


The George Washington University


United States

ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest

Version Notes

First version