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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
Preprints are manuscripts made publicly available before they have been submitted for formal peer review and publication. They might contain new research findings or data. Preprints can be a draft or final version of an author's research but must not have been accepted for publication at the time of submission.
revised on 24.08.2018 and posted on 24.08.2018by 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.