DFT Based Computational Methodology of IC50

18 September 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


A new method derived from the relative toxicity equation termed as RICM, for the computation of IC50, is reported here. It is tested for both organic and organometallic compounds as HIV-1 capsid A inhibitors and cancer drugs. Computed results match very well with the experiment. This new method is very easily applicable for the organic molecules as well as organometallic compounds. Most importantly, this method does not require any computation facility provided we know the dipole moments of the unknown compound and reference compound. Applicability and accuracy of this method showed very good agreement with the experiment. Since RICM needs only the dipole moment of a compound for the computation of IC50, it may be used as a search criterion for the High Throughput Screening (HTS) used at the fi rst step of the in-silico drug designing. This would ease the algorithm for HTS and increase the success rate.


Relative IC50 method
Density Functional Theory
SVM Predictor
MLR model

Supplementary weblinks


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