An Optimized Cloud Computing Method for Extracting Molecular Descriptors

Extracting molecular descriptors from chemical compounds is an essential preprocessing phase for developing accurate classification models. Supervised machine learning algorithms offer the capability to detect "hidden" patterns that may exist in a large dataset of compounds, which are represented by their molecular descriptors. Assuming that molecules with similar structure tend to share similar physicochemical properties, large chemical libraries can be screened by applying similarity sourcing techniques in order to detect potential bioactive compounds against a molecular target. However, the process of generating these compound features is time-consuming. Our proposed methodology not only employs cloud computing to accelerate the process of extracting molecular descriptors but also introduces an optimized approach to utilize the computational resources in the most efficient way.