AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform
Andrew Rusinko, Mohammad Rezaei, Lukas Friedrich, Hans‐Peter Buchstaller, Daniel Kühn, Ashwini A. Ghogare
Abstract
The widespread proliferation of artificial intelligence (AI) and machine learning (ML) methods has a profound effect on the drug discovery process. However, many scientists are reluctant to utilize these powerful tools due to the steep learning curve typically associated with them. AIDDISON offers a convenient, secure, web-based platform for drug discovery, addressing the reluctance of scientists to adopt AI and ML methods due to the steep learning curve. By seamlessly integrating generative models, ADMET property predictions, searches in vast chemical spaces, and molecular docking, AIDDISON provides a sophisticated platform for modern drug discovery. It enables less computer-savvy scientists to utilize these powerful tools in their daily activities, as demonstrated by an example of identifying a valuable set of molecules for lead optimization. With AIDDISON, the benefits of AI/ML in drug discovery are accessible to all.