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% |
Raw number of molecules obtained using each method.
Filtered number of molecules using D3N-drugc target ranges.
Relative increase in filtered molecules (D3N-drugc vs D3N-loose) protocols (# molecules and %).