Open Drug Discovery Toolkit (ODDT)

The Open Drug Discovery Toolkit (ODDT) is a comprehensive, open-source Python library designed to streamline the computer-aided drug design (CADD) process. By 2026, ODDT has solidified its position as a critical middle-layer in computational chemistry, bridging the gap between low-level cheminformatics toolkits like RDKit and OpenBabel and high-level machine learning frameworks like Scikit-Learn. Its architecture is modular, allowing researchers to build complex pipelines for virtual screening, molecular docking, and the development of custom scoring functions such as RF-Score or NNScore. ODDT provides a unified API to interact with popular docking engines including Autodock Vina and Smina, abstracting the complexities of file format conversion and command-line execution. This flexibility makes it indispensable for developing proprietary machine learning models that predict binding affinity with high precision. As an industry standard for academic and pharmaceutical research, ODDT facilitates the transition from structural biology data to actionable drug candidates by providing robust tools for interaction fingerprinting, spatial descriptors, and parallelized virtual screening, ensuring it remains at the forefront of the AI-driven drug discovery revolution.