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. Author manuscript; available in PMC: 2024 Jul 25.
Published in final edited form as: J Chem Inf Model. 2023 Sep 12;63(18):5803–5822. doi: 10.1021/acs.jcim.3c01031

Figure 12.

Figure 12.

Added value for on-the-fly pruning versus hard-cut filtering. Panels compare D3N-loose (gray, 39,159 molecules) and D3N-drugc (red, 44,419 molecules) from ensembles filtered to remove molecules with descriptor values outside the D3N-drugc target ranges.

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