In my opinion "NO".

.we should consider that there is no direct relation between binding affinity and IC50 values, cause IC50 estimates the effect on the target activity which doesn't necessarily reflects the affinity. In other words, you can predict affinity from the experimental IC50 values while you can't do the opposite.

So in autodock you can calculate that from the equation Ki = IC50/(1+L*/Kd), where L* is the concentration, and Kd the equlibration dissociation constant of ligand 

we could estimate inhibition constant Ki of the ligand-Target Complex from the final *.dlg file of docking using autodock

So Mr Mohammad is this calculated Ic 50 values comparable? Can i could compare them with the  experimental IC 50 values obtained from litreture? 

Please go through this link:

https://www.researchgate.net/post/What_would_be_the_reasons_of_the_unmatching_between_docking_scores_and_IC50_values_with_references_please

Mathematically, ligand efficiency (LE) can be defined as the ratio of Gibbs free energy (ΔG) to the number of non-hydrogen atoms of the compound:

LE = (ΔG)/N

where ΔG = -RTlnKi and N is the number of non-hydrogen atoms.[3] It can be transformed to the equation:[4]

LE = 1.4(-logIC50)/N

Thank you for your suggestion. Is there any reference regarding this? Zahra Pahlavan Yali

It is possible to compute IC50 theoretically. You may follow two articles mentioned below -

1. Bag A.; Ghorai, P. K. Computational investigation of ligand field effect to improve photoacoustic contrast behavior of organometallic carbonyl clusters. RSC Adv. 2015, 5, 31575- 31583. DOI: 10.1039/C5RA01757B.

2. Bag, A.; Ghorai, P. K. Development of Quantum Chemical Method to calculate Half Maximal Inhibitory Concentration (IC50) Mol. Inf. 2016, 35, 199-206.