Dataset on Grave's disease inhibition

Published: 8 February 2023| Version 1 | DOI: 10.17632/827345g6nt.1
Emmanuel Israel Edache,


Data for publication in Data in Brief


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The quantum chemical approach was used to optimize the selected datasets at the outset of the study. The genetic algorithm-multiple linear regression (GA-MLR) method was used to develop the QSAR model using the obtained descriptors from the optimized drug-like datasets. The datasets were also subjected to docking simulations. The obtained results were gathered and analyzed. The NAMD freeware was used for the molecular dynamics simulations and the MolAlCal program was used to run the MM/GBSA calculations and determine the best-docked compound's free binding energy.


University of Maiduguri Faculty of Science


Physical Chemistry, Disease, Computer-Aided Drug Design, Computational Chemistry