Hello all, I’m starting a project that explores the sampling of a large compound library. My question is not so much about how to do something, but rather the specific use cases for weighted sampling from a compound library.
Given a large compound library and a smaller, reference library, I want to take random samples from the large library such that the samples resemble the reference library in some way. At the moment I’m focused on element composition (% of carbon atoms, % of oxygen atoms, etc.), but I’m open to using other features in the future. I have an idea of how to perform this sampling; my question for this community concerns a possible use case. What would be the benefit of sampling from a compound library such that the samples resemble another library in some way? I can think of a use case for my specific research niche (adaptive properties of the canonical amino acid alphabet), but I can’t think of another potential use case. I know the RDKit community has a wide variety of backgrounds and expertise, hence why I wanted to pose this question to you all. -Chris -- -Christopher Mayer-Bacon (*he/him/his*) PhD student Department of Biological Sciences University of Maryland, Baltimore County
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