Computational models of infection have enabled understanding of the process of viral antigenic drift, and thus enabled design of effective vaccines against disease like influenza. However, research focused on computational tools in analysis of diverse data is required to get the whole picture of infection. This remains a major challenge for the years ahead.
Modeling of metabolic networks enables prediction of drug targets and disease outcomes in diseases
Kim HU, Sohn SB, Lee SY. Metabolic network modeling and simulation for drug targeting and discovery. Biotechnol J. 2012;7(3):330–42.
Computational data mining, quantitative structure–activity relationships (QSAR), involving modification of structure of a molecule that affects its activity or property, pharmacophores which involves three dimensional arrangement of structures or functional groups in active compounds that is important for one or multiple activity, and pharmacophore models are applied in 3D database search, scaffold hopping, virtual screening (VS), ligand profiling, pose filtering, fragment designing, and predicting the pharmacological activities.
Chandrasekaran B, Agrawal N. Pharmacophore development, encyclopedia of bioinformatics and computational biology. Ref Module Life Sci. 2019;2:677–87.
Although numerous drugs are available, the fight by humans against infectious pathogens is relentless. There are many disorders for which we do not have proper medication, or the existing medications have undesirable side effects. Therefore there is need for new and effective drugs/vaccines. Also, the increasing antibiotic drug resistance is alarming and emphasizes the need for new antibiotics
Yu W, MacKerell AD Jr. Computer-aided drug design methods. Methods Mol Biol. 2017;1520:85–106.