2024
DOI: 10.1101/2024.05.18.594802
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Auto QSAR-based Active learning docking for hit identification of potential inhibitors ofPlasmodium falciparumHsp90 as antimalarial agents

Thato Matlhodi,
Lisema Patrick Makatsela,
Tendamudzimu Harmfree Dongola
et al.

Abstract: Malaria which is mainly caused by Plasmodium falciparum parasite remains a devastating public health concern, necessitating the need to develop new antimalarial agents. P. falciparum heat shock protein 90 (Hsp90), is indispensable for parasite survival and a promising drug target. Inhibitors targeting the ATP-binding pocket of the N-terminal domain have anti-Plasmodium effects. We proposed a de novo active learning (AL) driven method in tandem with docking to predict inhibitors with unique scaffolds and prefer… Show more

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