Predicting morphological effect of compounds on COVID-19 infected cells

Sammanfattning: The cost of developing new drugs is high and the aim of computer-assisted drug discovery is to reduce that development cost, either through virtual screening or generating novel compounds. System biology is one approach to drug discovery where the response of a biological system is the subject of study, instead of drug target interaction. One way to observe a biological system is through microscopy images that are taken of cells perturbed with compounds. Image software extracts information called morphological profiles from the images that can be used for data hungry models. One of the ways artificial intelligence has been applied to drug discovery is with generative models that can generate new compounds. One such generative model is reinforcement learning that employs a critic to guide the generation of compounds towards desirable behaviors. In this study different machine learning models were tested if they could predict the morphological response of COVID-19 infected cells to compounds from their structure. No modells showed any promising results. The reason that no model performed well was because of the dataset. There is a lot of variance in the dataset, meaning that the response to the same compound varies. There was also a lot of difference between the compounds in the dataset, meaning that any representation that the model learns does not transfer over to other compounds. The data set was also imbalanced with more inactive compounds.