JBCS

Application of machine learning and computational tools to predict antileishmanial activity, emphasizing the synergy of computational and experimental methods in developing novel therapeutic agents.

The blood composition imbalance following coronavirus disease (COVID-19) causes a systematic change in impedance, which can be modelled by multivariate analysis.

This study utilizes Quantitative Structure-Activity Relationship (QSAR)-based machine learning models, validated with bioactivity data median inhibitory concentration (IC₅₀) of compounds against Trypanosoma brucei and Trypanosoma cruzi, for screening Food and Drug Administration (FDA)-approved compounds as candidates for repurposing in the treatment of both trypanosomiases.

De novo design of a new lead compound with potential inhibitory effect on monkeypox virus F13 protein (VP37) by deep reinforcement learning and structure-based drug design.

Machine learning combined with virtual screening has enabled the discovery of a significant variety of molecules exhibiting high affinity with shikimate kinase. Subsequent evaluation through molecular dynamics and free energy calculations has facilitated the identification of potential inhibitor candidates.

Machine learning and multivariate statistical analyses identified molecular features correlated with biological activity of phenylpropanoid against Trypanosoma cruzi.