The COVID-19 pandemic, caused by the SARS-CoV-2 virus, led to a global health crisis, with more than 157 million cases confirmed infected by May 2021. Effective medication is desperately needed. Predicting drug-target interaction (DTI) is an important step to discover novel uses of chemical structures. Here, we develop a pipeline to predict novel DTIs based on the proteins of the coronavirus. Different datasets (human/SARS-CoV-2 Protein-Protein interaction (PPI), Drug-Drug similarity (DD sim), and DTIs) are used and combined. After mapping all datasets onto a heterogeneous graph, path-related features are extracted. We then applied various machine learning (ML) algorithms to model our dataset and predict novel DTIs among unlabeled pairs. Possible drugs identified by the models with a high frequency are reported. In addition, evidence of the efficiency of the predicted medicines by the models against COVID-19 are presented. The proposed model can then be generalized to contain other features that provide a context to predict medicine for different diseases.

MOTIVATION: Transcriptomics dose-response analysis is a promising new approach method for toxicity testing. While international regulatory agencies have spent substantial effort establishing a standardized statistical approach, existing software that follows this approach is computationally inefficient and must be locally installed. RESULTS: FastBMD is a web-based tool that implements standardized methods for transcriptomics benchmark dose-response analysis in R. It is >60 times faster than the current leading software, supports transcriptomics data from 13 species, and offers a comprehensive analytical pipeline that goes from processing and normalization of raw gene expression values to interactive exploration of pathway-level benchmark dose results. AVAILABILITY AND IMPLEMENTATION: FastBMD is freely available at www.fastbmd.ca. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.

MOTIVATION: Accurate and wide-ranging prediction of thermodynamic parameters for biochemical reactions can facilitate deeper insights into the workings and the design of metabolic systems. RESULTS: Here, we introduce a machine learning method with chemical fingerprint-based features for the prediction of the Gibbs free energy of biochemical reactions. From a large pool of 2D fingerprint-based features, this method systematically selects a small number of relevant ones and uses them to construct a regularized linear model. Since a manual selection of 2D structure-based features can be a tedious and time-consuming task, requiring expert knowledge about the structure-activity relationship of chemical compounds, the systematic feature selection step in our method offers a convenient means to identify relevant 2D fingerprint-based features. By comparing our method with state-of-the-art linear regression-based methods for the standard Gibbs free energy prediction, we demonstrated that its prediction accuracy and prediction coverage are most favorable. Our results show direct evidence that a number of 2D fingerprints collectively provide useful information about the Gibbs free energy of biochemical reactions and that our systematic feature selection procedure provides a convenient way to identify them. AVAILABILITY AND IMPLEMENTATION: Our software is freely available for download at http://sfb.kaust.edu.sa/Pages/Software.aspx. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.