Fulvio Ciriaco

Target‐Engagement Prediction From Molecular Structure, In Vitro and Animal Data: A Tutorial for Early Assessment of Clinical Drug Exposure and Therapeutic/Adverse Potential Using the ANDROMEDA and PLATO Software on the InSilicoTrials Platform

The target-engagement predictor, implemented within the InSilicoTrials cloud-based, AI-powered platform for model-informed drug discovery and development, enables early exploration of time-dependent pharmacological responses. Predictions can be generated using inputs ranging from...

Language of Toxicity: An eXplainable Artificial Intelligence Approach

Abstract Toxicity prediction in small molecules represents a fundamental challenge in drug development and chemical safety assessment. Traditional approaches heavily rely on predefined molecular descriptors or fingerprints, potentially limiting the ability to capture complex and...