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. Author manuscript; available in PMC: 2022 Feb 26.
Published in final edited form as: J Chem Inf Model. 2021 Mar 16;61(4):2074–2089. doi: 10.1021/acs.jcim.0c01160

Table 5.

Performance (EF0.01) of FRAGSITE for the 23 Target DEKOIS 2.0 Subset Using the Modeled Target Structure

target vScreenMLa FINDSITEcomb2.0 FRAGSITE
3hng 10.3 25.8 20
1hov 2.5 31 30
3ny9 0 0 22.5
3kk6 10.8 5.2 20
1nhz 5.4 28.4 27.5
1xp0 8.1 31 22.5
1z11 0 10.3 7.5
3tfq 8.6 0 0
2oo8 5.1 28.4 25
1b8o 7.5 28.4 27.5
2w3l 5.5 15.5 10
1hw8 24.6 5.2 30
2afx 0 0 0
3ewj 2.7 31 30
3v8s 18 15.5 22.5
3eml 7.7 0 10
2z94 0 0 0
1uze 21.4 10.3 5
3klm 5.4 5.2 5
2wcg 2.6 15.5 12.5
1w4r 0 20.7 0
1r4l 8.1 12.9 22.5
1uou 0 0 0
average 6.7 13.9 15.2
a

Taken from ref 44 Table S5.