In the rapidly evolving landscape of drug discovery, AI and ML technologies have become cornerstones for accelerating and refining research. CDD Vault®, a secure, web-based chemical data management platform, plays a pivotal role in this transformation. This presentation explores how CDD Vault not only facilitates efficient data management, analysis, and collaboration across multidisciplinary teams, but also serves as an essential tool by leveraging its proprietary Deep Learning Zero Click AI model for deep learning similarity searches using its unique machine learning method in ChEMBL and SureChEMBL. CDD Vault supports diverse data needs, registering entities like DNA, RNA, and amino acids. It stands out for its ease of use, superior collaborative capabilities, and advanced analytical tools, including Activity & Registration, Visualization, Inventory, Advanced Curve Analytics, and ELN functionalities, enabling collaborative hypothesis generation and multi-parameter optimization.