Structure–Activity Relationship Data Analysis: Activity Landscapes and Activity Cliffs

Bajorath, Jürgen

doi:10.1002/9781118618110.ch16

Cited by 1 publication

(1 citation statement)

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“…Among these, a noteworthy contribution was given by Diversity-Oriented Synthesis (DOS), which allowed the generation of the widest diversity and complexity from a simple initial scaffold (O'Connell et al, 2013). Large libraries generated with a DOS approach are a valuable resource to explore the effect of small structural changes on the biological activity of a compound (Bajorath, 2013). Once a large set of compounds is synthesized, an efficient and high-throughput assay is necessary to assess the library bioactivity (Ghannoum and Rice, 1999; Huang et al, 2004).…”

Section: Introductionmentioning

confidence: 99%

Relations between Effects and Structure of Small Bicyclic Molecules on the Complex Model System Saccharomyces cerevisiae

et al. 2017

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The development of compounds able to modify biological functions largely took advantage of parallel synthesis to generate a broad chemical variance of compounds to be tested for the desired effect(s). The budding yeast Saccharomyces cerevisiae is a model for pharmacological studies since a long time as it represents a relatively simple system to explore the relations among chemical variance and bioactivity. To identify relations between the chemical features of the molecules and their activity, we delved into the effects of a library of small compounds on the viability of a set of S. cerevisiae strains. Thanks to the high degree of chemical diversity of the tested compounds and to the measured effect on the yeast growth rate, we were able to scale-down the chemical library and to gain information on the most effective structures at the substituent level. Our results represent a valuable source for the selection, rational design, and optimization of bioactive compounds.

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