Researchers at SMU have developed a groundbreaking tool called SmartCADD that combines artificial intelligence, quantum mechanics, and Computer Assisted Drug Design (CADD) techniques to dramatically speed up the drug discovery process. This innovative platform can screen billions of chemical compounds in a single day, significantly reducing the time needed to identify promising drug candidates.
Unfurling the Drug-Discovery Mystery
Drug discovery is often referred to as piecing together a complex jigsaw puzzle. The chemistry of drug formation is synthesised in a way that is precariously fitted into proteins within our body, making the discovery of new drugs very slow and complex.
To speed up this process, colleagues at SMU introduced SmartCADD, a virtual tool that integrates AI, principles of quantum mechanics and CADD approaches. On this site, machine-readable databases containing millions of chemical compounds can be quickly and efficiently searched in order to find potential candidates for new drugs against diseases such as HIV, cancer and antibiotic-resistant infections.
Artificial Intelligence Meets Quantum Mechanics
Central to SmartCADD is its AI and Quantum Mendel technology. In the platform, deep learning models leverage to rapidly analyze and screen billions of chemical compounds, identifying compounds with the closest characteristics to approved drugs.
The tool also leverages quantum mechanics-driven filters which predict, with high accuracy, kinases of potential for human body, predicting absorption, distribution, metabolism and excretion. This convergence of new technologies in SmartCADD is a paradigm shift that can substantially lower the cost and time associated with conventional drug discovery.
Explainable AI for Researchers
A key technology included in SmartCADD is an example of explainable AI, which means that researchers can understand how the platform has made its decisions. So transparency is very important for mutual trust and cooperation among different fields of science.
Interdisciplinary research among chemistry, computer science and engineering at SMU served as an advantage to the researchers behind SmartCADD. Through this combination of viewpoints, the team was able to develop a highly intuitive platform that can be customized based on specific drug discovery pipelines and ultimately speed up the discovery of novel therapeutic agents.
