Bambu: a simple tool to generate QSAR models from bioassays data

Quantitative Structure Activity Relationship (QSAR) is a computational method that allows the estimation of the properties of a molecule, including its biological activity, based on its structure. QSAR models have been widely employed in the search for potential drug candidates, but also for agrochemicals and other molecules with applications on different branches of the industry. Here we present Bambu, a simple command line tool to generate QSAR models from high-throughput screening bioassays datasets. 

The tool was developed using the Python programming language and relies mainly on RDKit for molecule data manipulation, FLAML for automated machine learning and the PubChem REST API for data retrieval. As a proof-of-concept we have employed the tool to generate QSAR models for melanoma cell growth inhibition based on HTS data and used them to screen libraries of FDA-approved drugs and natural compounds.

Based on the developed tool we were able to produce QSAR models and identify a wide variety of molecules with potential melanoma cell growth inhibitors, many of which with anti-tumoral activity already described. The tool is available through the URL http://caramel.ufpel.edu.br.

 Bambu is an free and open source tool which facilitates the creation of QSAR models and can be futurely applied in a wide variety of drug discovery projects.