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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 5.

Number of molecules from simulations using D3N-loose and D3N-drugc protocols.

protein family (No.) D3N-loose rawa D3N-drugc rawa D3N-loose filteredb D3N-drugc filteredb Relative increase for filtered (drugc vs loose)c
acetylcholinesterase (5) 26,079 16,310 2,954 3,699 745 25.22%
cyclooxygenase (6) 19,237 13,823 4,004 4,425 421 10.51%
EGFR (5) 25,910 15,956 3,571 3,745 174 4.87%
HIV protease (12) 71,480 45,069 7,484 8,637 1,153 15.41%
HIV reverse transcriptase (10) 44,793 30,161 8,440 8,985 545 6.46%
IGF1R (4) 22,325 14,227 2,903 3,165 262 9.02%
neuraminidase (10) 49,987 33,671 6,111 7,673 1,562 25.56%
streptavidin (5) 23,178 14,901 3,692 4,090 398 10.78%

total (57) 282,989 184,118 39,159 44,419 5,260 13.43%
a

Raw number of molecules obtained using each method.

b

Filtered number of molecules using D3N-drugc target ranges.

c

Relative increase in filtered molecules (D3N-drugc vs D3N-loose) protocols (# molecules and %).

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