Leveraging computational tools to combat malaria: assessment and development of new therapeutics

• Published in: Journal of cheminformatics Vol. 16; no. 1; p. 50
• Main Authors: Ncube, Nomagugu B., Tukulula, Matshawandile, Govender, Krishna G.
• Format: Journal Article
• Language: English
• Published: Cham Springer International Publishing 02.05.2024; BioMed Central Ltd; Springer Nature B.V; BMC
• Subjects: Artificial intelligence; Auranofin; Chemistry; Chemistry and Materials Science; Computational Biology/Bioinformatics; Computer applications; Computer Applications in Chemistry; Computer-aided drug design; Disease control; Documentation and Information in Chemistry; Drug development; Drug discovery; Effectiveness; Eradication; Health services; Homeopathy; in silico techniques; Machine learning; Malaria; Materia medica and therapeutics; Medical research; Medicine, Experimental; Molecular docking; QSAR; Review; Software; Theoretical and Computational Chemistry; Therapeutics; Vector-borne diseases; Computer-aided drug design; AI; in silico techniques; QSAR; Machine learning
• ISSN: 1758-2946; 1758-2946
• DOI: 10.1186/s13321-024-00842-z

As the world grapples with the relentless challenges posed by diseases like malaria, the advent of sophisticated computational tools has emerged as a beacon of hope in the quest for effective treatments. In this study we delve into the strategies behind computational tools encompassing virtual screening, molecular docking, artificial intelligence (AI), and machine learning (ML). We assess their effectiveness and contribution to the progress of malaria treatment. The convergence of these computational strategies, coupled with the ever-increasing power of computing systems, has ushered in a new era of drug discovery, holding immense promise for the eradication of malaria. Scientific contribution Computational tools remain pivotal in drug design and development. They provide a platform for researchers to explore various treatment options and save both time and money in the drug development pipeline. It is imperative to assess computational techniques and monitor their effectiveness in disease control. In this study we examine renown computational tools that have been employed in the battle against malaria, the benefits and challenges these tools have presented, and the potential they hold in the future eradication of the disease.