SieveAI: Development of an Automated extensible and customisable drug discovery pipeline and its validation

Abstract

Systematic Interaction Evaluation and Virtual Enhancement Analysis Interface (SieveAI) is an automated drug discovery pipeline developed to enhance the efficiency of virtual screening and computer-aided drug discovery processes. The molecular docking workflow encompasses acquiring, modeling, and pre-processing of molecular structure files, conducting docking with various algorithms, and subsequent analysis and interpretation of the outcomes by visualising or tabulating the results. While several open-source software tools are available to assist these operations at different steps of molecular docking, they often necessitate manual user intervention at every stage. To streamline and automate this extensive manual process and develop a comprehensive solution, we have developed an innovative, fully extensible, molecular docking pipeline SieveAI ((C)L-129927/2023). The same has been demonstrated in this manuscript. SieveAI works with a range of open-source libraries, packages, and programs to facilitate automated drug discovery using established programs and software. The package is accessible at https://miRNA.in/SieveAI.