. Author manuscript; available in PMC: 2015 Dec 1.

Published in final edited form as: Eur J Med Chem. 2015 Feb 28;94:123–131. doi: 10.1016/j.ejmech.2015.02.052

Table 1.

FLT3 computational screening results with select analogs from the virtual library.


Cmpd	Predicted ΔG (kcal/mol)	Predicted LE^a	MW (g/mol)
1	−8.6	0.48	239
2	−8.6	0.54	228
3 (17)	−10	0.50	276

LE (ligand efficiency) was calculated from the equation, LE = (− ΔG)/N, where ‘ΔG’ is the predicted computational affinity, and ‘N’ is the amount of non-hydrogen atoms.