Unified processing framework of high-dimensional and overly imbalanced chemical datasets for virtual screening.

Abstract

Virtual screening in drug discovery involves processing large datasets containing unknown molecules in order to find the ones that are likely to have the desired effects on a biological target, typically a protein receptor or an enzyme. Molecules are thereby classified into active or non-active in relation to the target. Misclassification of molecules in cases such as drug discovery and medical diagnosis is costly, both in time and finances. In the process of discovering a drug, it is mainly the inactive molecules classified as active towards the biological target i.e. false positives that cause a delay in the progress and high late-stage attrition. However, despite the pool of techniques available, the selection of the suitable approach in each situation is still a major challenge. This PhD thesis is designed to develop a pioneering framework which enables the analysis of the virtual screening of chemical compounds datasets in a wide range of settings in a unified fashion. The proposed method provides a better understanding of the dynamics of innovatively combining data processing and classification methods in order to screen massive, potentially high dimensional and overly imbalanced datasets more efficiently.