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. Author manuscript; available in PMC: 2018 Nov 15.
Published in final edited form as: J Comput Chem. 2017 Sep 22;38(30):2641–2663. doi: 10.1002/jcc.25052

Table 4.

Summary of best scoring molecules targeting HIVgp41

Scoring Function a De Novo Molecule DN Mol Score Virtual Screen Molecule VS Mol Score
MGE+FPS 1AIK_1386 −53.5 ZINC14534436 −47.6
SGE 1AIK_1386 −62.7 ZINC09262558 −55.1
FPSSUM 1AIK_10458 6.3 ZINC08738361 2.9
FPSVDW 1AIK_15002 2.7 ZINC14979322 1.2
FPSES 1AIK_9575 0.9 ZINC02728380 0.8
a

Scoring function used to select molecule.

MGE+FPS and SGE in kcal/mol. FPS, FPSVDW, and FPSES in Euclidian distance.