The combi chem design literature has a lot on this topic. Designing the library
to match a desired profile.
Here is on to get started. https://pubs.acs.org/doi/full/10.1021/ci980332b
Gillet et al. J. Chem. Inf. Comput. Sci. 1999, 39, 1, 169-177. In this case
optimising the RMS to the desired pr
On 12/12/2022 01:26, Christopher Mayer-Bacon wrote:
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 com
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