Property-Based Approaches to Design Rules for Reduced Toxicity

Property-Based Approaches to Design Rules for Reduced Toxicity 

Adelina Voutchkova, Jakub Kostal, and Paul Anastas 

This chapter provides a summary of concepts that molecular designers should be cognizant of when trying to minimize biological activity by manipulating physical and chemical properties of chemicals. Since the most easily accessible source of property values is often computational, the second half of the chapter provides a primer in the types of considerations and limitations that have to be appreciated when obtaining predicted property values. 

Possible Approaches to Systematic Design Guidelines for Reduced Toxicity 

If we consider how one might potentially go about developing a rational strategy for designing a less toxic structural analog of a known toxic chemical, three general approaches can be applied, based on  

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