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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

Table 4.

Number of unique molecules constructed using different D3N protocols in 57 proteins starting from 15 different fragments each as anchors for growth over 9 layers.

D3N-loose D3N-drugc D3N-narrow
Constructed a 282,989 184,118 11,903
D3N-rejected 724 565,823 651,423
a

Values reflect the number of unique molecules created for each anchor simulation with duplicates entries removed (see Methods).

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