Development of Putative Isospecific Inhibitors for HDAC6 using Random Forest, QM-Polarized docking, Induced-fit docking, and Quantum mechanics
Ireoluwa Yinka Joel, Temidayo Olamide Adigun, Olukayode Olusola Bankole, Ahmeedah Ololade Ajibola, Bankole Emmanuel Ofeniforo, Faith Beyaan Auta, Ugochukwu Okechukwu Ozojiofor, Ifelolu Adeseye Remi-Esan, Aminat Ifeoluwa Akande
The paper develops a Random Forest model to screen for HDAC6 inhibitors, identifies two benzimidazole compounds with high binding affinity and putative specificity, and validates their ADMET properties.
bioRxiv · Aug 10, 2020 · PreprintBioinformatics