DrugRepo: A novel approach to repurpose a huge collection of compounds based on chemical and genomic features

Abstract

Drug development process consumes 9-12 years and approximately one billion US dollars in terms of costs. Due to high finances and time costs required by the traditional drug discovery paradigm, repurposing of the old drugs to treat cancer as well as rare diseases is becoming popular. Computational approaches are mainly data-driven and involve a systematic analysis of different data types leading to the formulation of repurposing hypotheses. In this study, we present a novel scoring algorithm based on chemical and genomic data types to repurpose a huge collection of compounds for 674 cancer types and other diseases. The data types used to design the scoring algorithm are chemical structures, drug-target interactions (DTI), pathways, and disease-gene associations. The repurpose scoring algorithm is strengthened by integrating the most comprehensive manually curated datasets for each data type. More than 100 of our repurposed compounds can be matched with ongoing studies at clinical trial (https://clinicaltrials.gov/). Our analysis is supported by a web tool available at: http://drugrepo.org/.