(418g) Toxicity Prediction of Small Molecules Using Artificial Intelligence
AIChE Annual Meeting
2023
2023 AIChE Annual Meeting
Pharmaceutical Discovery, Development and Manufacturing Forum
Advances in Drug Discovery Processes (Including HTE) Part 2
Tuesday, November 7, 2023 - 2:35pm to 3:00pm
The Tox21 dataset comprises 12,000 environmental chemicals and drugs which were measured for 12 different toxic effects by specially designed assays. In this study, we used low-code Machine Learning and Deep Learning approaches with MATLAB to predict the toxicity of molecules. These low-code and app-based approaches help researchers with minimal coding background to get a head-start to use advanced AI techniques in their research. Although there are recent advancements in artificial intelligence, the speed of adoption and application of these advancements in different domains may depend on the programming fluency of the researchers. We aim to address this challenge by demonstrating user-friendly workflows in MATLAB to enable researchers to use AI in their research.