2.7.3 Bioinformatics in Target and Compound Research

Bioinformatics — the application of computational tools to biological data — underlies almost every stage of modern target identification and compound...

Bioinformatics — the application of computational tools to biological data — underlies almost every stage of modern target identification and compound profiling. Sequence-analysis tools identify homologous proteins across species, informing the choice of an appropriate animal model for later in-vivo testing (Phase 4). Structural bioinformatics tools, including homology modelling algorithms such as MODELLER and, more recently, deep-learning-based structure prediction tools such as AlphaFold, generate three-dimensional target models even in the absence of an experimentally resolved crystal structure, considerably expanding the range of targets amenable to structure-based drug design. Pathway and network-analysis tools situate a candidate target within its broader signalling context, helping to anticipate on-target and off-target consequences of pharmacological modulation. Together, these bioinformatic resources allow a research team to make evidence-based prioritisation decisions long before committing to the expense of wet-laboratory screening.