Re: [Rdkit-discuss] use cases for weighted sampling of a compound library

2022-12-12 Thread Stephen Pickett via Rdkit-discuss
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

Re: [Rdkit-discuss] use cases for weighted sampling of a compound library

2022-12-12 Thread Francois Berenger
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