Discovering drug targets for neglected diseases using a pharmacophylogenomic cloud workflow

Illnesses caused by parasitic protozoan are a research priority. A representative group of these illnesses is the commonly known as Neglected Tropical Diseases (NTD). NTD specially attack low socioeconomic population around the world and new anti-protozoan inhibitors are needed and several drug discovery projects focus on researching new drug targets. Pharmacophylogenomics is a novel bioinformatics field that aims at reducing the time and the financial cost of the drug discovery process. Pharmacophylogenomic analyses are applied mainly in the early stages of the research phase in drug discovery. Pharmacophylogenomic analysis executes several bioinformatics programs in a coherent flow to identify homologues sequences, construct phylogenetic trees and execute evolutionary and structural experiments. This way, it can be modeled as scientific workflows. Pharmacophylogenomic analysis workflows are complex, computing and data intensive and may execute during weeks. This way, it benefits from parallel execution. We propose SciPPGx, a scientific workflow that aims at providing thorough inferring support for pharmacophylogenomic hypotheses. SciPPGx is executed in parallel in a cloud using SciCumulus workflow engine. Experiments show that SciPPGx considerably reduces the total execution time up to 97.1% when compared to a sequential execution. We also present representative biological results taking advantage of the inference covering several related bioinformatics overviews.