Vol.:(0123456789) Discover Artificial Intelligence (2021) 1:13 | https://doi.org/10.1007/s44163-021-00012-2 1 3 Discover Artifcial Intelligence Research Classifcation of drugs based on mechanism of action using machine learning techniques H. L. Gururaj 1  · Francesco Flammini 2  · H. A. Chaya Kumari 1  · G. R. Puneeth 1  · B. R. Sunil Kumar 1 Received: 15 September 2021 / Accepted: 18 October 2021 © The Author(s) 2021 OPEN Abstract The mechanism of action is an important aspect of drug development. It can help scientists in the process of drug discovery. This paper provides a machine learning model to predict the mechanism of action of a drug. The machine learning models used in this paper are Binary Relevance K Nearest Neighbors (Type A and Type B), Multi-label K-Nearest Neighbors and a custom neural network. These machine learning models are evaluated using the mean column-wise log loss. The custom neural network model had the best accuracy with a log loss of 0.01706. This neural network model is integrated into a web application using Flask framework. A user can upload a custom testing features dataset, which contains the gene expression and the cell viability levels. The web application will output the top classes of drugs, along with the scatter plots for each of the drug. Keywords Mechanism of action · Cell viability · Gene expression · Protein · Inhibitors 1 Introduction The term “mechanism of action” (MoA) refers to how a medicine or other substance causes an efect in the body. A drug’s mechanism of action, for example, could be how it afects a specifc target in a cell, such as an enzyme, or how it impacts a cell function, such as cell proliferation. Knowing a drug’s mechanism of action can provide information about the drug’s safety and how it afects the body [1]. The majority of medications work by interacting with proteins in the host or pathogen. Drug targets include a variety of proteins, and the name receptor is only used when the interaction results in a signal transmission cascade. A receptor is a molecule or polymeric structure that identifes and binds an endogenous substance on the sur face or inside a cell. When a substance elicits a detectable physiological or pharmacological response characteristic of the receptor, it is said to be an agonist. Some medications may be unable to initiate any action on their own after binding to a receptor site, but they can prevent the action of other agonists. These are called Antagonists [2]. Understanding a biologically active compound’s mechanism of action entails not only identifying the target but also investigating the biological chemistry that occurs before or after target binding. Many genes are involved in a drug’s mechanism of action, and so have an impact on sensitivity. The mechanism of action of a small molecule encompasses both the intracellular target(s) and the activities that occur before and after target engagement [3]. Because of the high level of intricacy in the interactions between the Tuberculosis medicine and Mycobacterium tuberculosis, Tuberculosis treatment requires an adequate cognizance of MOA, which is critical for the successful delivery * H. L. Gururaj, gururaj1711@vvce.ac.in | 1 Department of CSE, Vidyavardhaka College of Engineering, Mysore, Karnataka, India. 2 Sciences and Arts of Southern Switzerland (CH), University of Applied, Manno, Switzerland.