Cheminformatics in Antimalarial Drug Development. Cheminformatics for the Rational Development of Natural Products with Antimalarial Activities

      Аннотация: There is an exigent need to develop novel antimalarial drugs in view of the mounting disease burden and emergent resistance to the presently used drugs against the malarial parasites. A large number of natural products, especially those used in ethnomedicine for malaria, have shown varying in-vitro antiplasmodial activities. Facilitating antimalarial drug development from this wealth of natural products is an imperative and laudable mission to pursue. However, the limited resources, high cost, low prospect and the high cost of failure during preclinical and clinical studies might militate against pursuing this mission. Chemoinformatics techniques can simulate and predict essential molecular properties required to characterize compounds thus eliminating the cost of conducting essential preclinical studies and promote a rational drug development process towards a drug candidate. In this book, the data mining techniques in cheminformatics were reviewed and applied in case studies.

Ключевые слова: Natural, Tree; Machine, learning; Virtual, Compound, products, antiplasmodial, chemoinformatics, profiling, Prioritization, antimalarial, Scaffolds, Diversity, Scaffold, library, Natural products; Antiplasmodial; Cheminformatics; Profiling; Molecular Descriptors; Structural-Activity Relationship; Data mining; Scaffolds; Machine learning; Predictive modeling.