pdCSM-cancer: Using Graph-Based Signatures to Identify Small Molecules with Anticancer Properties. - Raghad Al-Jarf; Alex G. C. de Sá; Douglas E. V. Pires; David B. Ascher (J. Chem. Inf. Model., 2021)

toxCSM: comprehensive prediction of small molecule toxicity profiles. - Alex G. C. de Sá; Yangyang Long; Stephanie Portelli; Douglas E. V. Pires; David B. Ascher (Briefings Bioinform., 2022)

cardioToxCSM: A Web Server for Predicting Cardiotoxicity of Small Molecules. - Saba Iftkhar; Alex G. C. de Sá; João P. L. Velloso; Raghad Al-Jarf; Douglas E. V. Pires; David B. Ascher (J. Chem. Inf. Model., 2022)

Explainable Machine Learning for ICU Readmission Prediction. - Alex G. C. de Sá; Daniel Gould; Anna Fedyukova; Mitchell Nicholas; Lucy Dockrell; Calvin Fletcher; David Pilcher; Daniel Capurro; David B. Ascher; Khaled El-Khawas; Douglas E. V. Pires (CoRR, 2023)

Towards Evolutionary-based Automated Machine Learning for Small Molecule Pharmacokinetic Prediction. - Alex G. C. de Sá; David B. Ascher (GECCO Companion, 2024)

Auto-ADMET: An Effective and Interpretable AutoML Method for Chemical ADMET Property Prediction. - Alex G. C. de Sá; David B. Ascher (CoRR, 2025)