De Novo Drug Design of Targeted Chemical Libraries Based on Artificial Intelligence and Pair-Based Multiobjective Optimization. - Domenico Alberga; Nicola Gambacorta; Daniela Trisciuzzi; Fulvio Ciriaco; Nicola Amoroso; Orazio Nicolotti (J. Chem. Inf. Model., 2020)

Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach. - Fulvio Ciriaco; Nicola Gambacorta; Domenico Alberga; Orazio Nicolotti (J. Chem. Inf. Model., 2021)

TIRESIA: An eXplainable Artificial Intelligence Platform for Predicting Developmental Toxicity. - Maria Vittoria Togo; Fabrizio Mastrolorito; Fulvio Ciriaco; Daniela Trisciuzzi; Anna Rita Tondo; Nicola Gambacorta; Loredana Bellantuono; Alfonso Monaco; Francesco Leonetti 001; Roberto Bellotti; Cosimo Damiano Altomare; Nicola Amoroso; et al. (J. Chem. Inf. Model., 2023)

CIRCE: Web-Based Platform for the Prediction of Cannabinoid Receptor Ligands Using Explainable Machine Learning. - Nicola Gambacorta; Fulvio Ciriaco; Nicola Amoroso; Cosimo Damiano Altomare; Jürgen Bajorath; Orazio Nicolotti (J. Chem. Inf. Model., 2023)

MzDOCK: A free ready-to-use GUI-based pipeline for molecular docking simulations. - Muzammil Kabier; Nicola Gambacorta; Daniela Trisciuzzi; Sunil Kumar; Orazio Nicolotti; Bijo Mathew (J. Comput. Chem., 2024)

PoseidonQ: A Free Machine Learning Platform for the Development, Analysis, and Validation of Efficient and Portable QSAR Models for Drug Discovery. - Muzammil Kabier; Nicola Gambacorta; Fulvio Ciriaco; Fabrizio Mastrolorito; Sunil Kumar; Bijo Mathew; Orazio Nicolotti (J. Chem. Inf. Model., 2025)

Chemical Space Networks Enhance Toxicity Recognition via Graph Embedding. - Fabrizio Mastrolorito; Nicola Gambacorta; Fulvio Ciriaco; F. Cutropia; Maria Vittoria Togo; V. Belgiovine; Anna Rita Tondo; D. Trisciuzzi; A. Monaco; R. Bellotti; Cosimo Damiano Altomare; Orazio Nicolotti; et al. (J. Chem. Inf. Model., 2025)