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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 8.

Figure 8.

Outcomes from multi-descriptor de novo design using D3N-drugc (solid red) protocols driving QED, SynthA, TPSA, LogP, and #Stereo simultaneously compared to D3N-loose (gray) as a control. The distributions for molecules in the DrugCentral data set (dashed red) are shown for comparison. Multi-descriptor target ranges listed in Table 3. Values in parenthesis specify how many molecules were generated with each protocol. TPSA values in angstroms squared.

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