Formatting biological big data for modern machine learning in drug discovery

Biological data is accumulating at an unprecedented rate, escalating the role of data‐driven methods in computational drug discovery. This scenario is favored by recent advances in machine learning algorithms, which are optimized for huge datasets and consistently beat the predictive performance of previous art, rapidly approaching human expert reasoning. The urge to couple biological data to cutting‐edge machine learning has spurred developments in data integration and knowledge representation, especially in the form of heterogeneous, multiplex and semantically‐rich biological networks. Today, thanks to the propitious rise in knowledge embedding techniques, these large and complex biological networks can be converted to a vector format that suits the majority of machine learning implementations. Here, we explain why this can be particularly transformative for drug discovery where, for decades, customary chemoinformatics methods have employed vector descriptors of compound structures as the standard input of their prediction tasks. A common vector format to represent biology and chemistry may push biological information into most of the existing steps of the drug discovery pipeline, boosting the accuracy of predictions and uncovering connections between small molecules and other biological entities such as targets or diseases. This article is categorized under: Computer and Information Science > Databases and Expert Systems Computer and Information Science > Chemoinformatics