In Silico Approach for Early Antimalarial Drug Discovery: De Novo Design of Virtual Multi-Strain Antiplasmodial Inhibitors.

ABSTRACT: Plasmodium falciparum is the causative agent of malaria, a parasitic disease that affects millions of people in terms of prevalence and is associated with hundreds of thousands of deaths. Current antimalarial medications, in addition to exhibiting moderate to serious adverse reactions, are not efficacious enough due to factors such as drug resistance. In silico approaches can speed up the discovery and design of new molecules with wide-spectrum antimalarial activity. Here, we report a unified computational methodology combining a perturbation theory machine learning model based on multilayer perceptron networks (PTML-MLP) and the fragment-based topological design (FBTD) approach for the prediction and design of novel molecules virtually exhibiting versatile antiplasmodial activity a

SUBMITTER: Kleandrova VV 

PROVIDER: S-EPMC12300622 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature