Predicting anti-cancer drug response by finding optimal subset of drugs.

Motivation: One of the most difficult challenges in precision medicine is determining the best treatment strategy for each patient based on personal information. Since drug response prediction in vitro is extremely expensive, time-consuming and virtually impossible, and because there are so many cell lines and drug data, computational methods are needed.

Results: MinDrug is a method for predicting anti-cancer drug response which try to identify the best subset of drugs that are the most similar to other drugs. MinDrug predicts the anti-cancer drug response on a new cell line using information from drugs in this subset and their connections to other drugs. MinDrug employs a heuristic star algorithm to identify an optimal subset of drugs and a regression technique known as Elastic-Net approaches to predict anti-cancer drug response in a new cell line. To test MinDrug, we use both statistical and biological methods to assess the selected drugs. MinDrug is also compared to four state-of-the-art approaches using various k-fold cross-validations on two large public datasets: GDSC and CCLE. MinDrug outperforms the other approaches in terms of precision, robustness and speed. Furthermore, we compare the evaluation results of all the approaches with an external dataset with a statistical distribution that is not exactly the same as the training data. The results show that MinDrug continues to outperform the other approaches.

Availability And Implementation: MinDrug's source code can be found at https://github.com/yassaee/MinDrug.

Supplementary Information: Supplementary data are available at Bioinformatics online.