A generalizable definition of chemical similarity for read-across. - Matteo Floris; Alberto Manganaro; Orazio Nicolotti; Ricardo Medda; Giuseppe Felice Mangiatordi; Emilio Benfenati (J. Cheminformatics, 2014)

Harmonization of QSAR Best Practices and Molecular Docking Provides an Efficient Virtual Screening Tool for Discovering New G-Quadruplex Ligands. - Daimel Castillo-González; Jean-Louis Mergny; Aurore De Rache; Gisselle Pérez-Machado; Miguel Ángel Cabrera-Pérez; Orazio Nicolotti; Antonellina Introcaso; Giuseppe Felice Mangiatordi; Aurore Guédin; Anne Bourdoncle; Teresa M. Garrigues; Federico Pallardó; et al. (J. Chem. Inf. Model., 2015)

Predictive Structure-Based Toxicology Approaches To Assess the Androgenic Potential of Chemicals. - Daniela Trisciuzzi; Domenico Alberga; Kamel Mansouri; Richard S. Judson; Ettore Novellino; Giuseppe Felice Mangiatordi; Orazio Nicolotti (J. Chem. Inf. Model., 2017)

A New Approach for Drug Target and Bioactivity Prediction: The Multifingerprint Similarity Search Algorithm (MuSSeL). - Domenico Alberga; Daniela Trisciuzzi; Michele Montaruli; Francesco Leonetti 001; Giuseppe Felice Mangiatordi; Orazio Nicolotti (J. Chem. Inf. Model., 2019)

Structure-Based Prediction of hERG-Related Cardiotoxicity: A Benchmark Study. - Teresa Maria Creanza; Pietro Delre; Nicola Ancona; Giovanni Lentini; Michele Saviano; Giuseppe Felice Mangiatordi (J. Chem. Inf. Model., 2021)

DeLA-Drug: A Deep Learning Algorithm for Automated Design of Druglike Analogues. - Teresa Maria Creanza; Giuseppe Lamanna; Pietro Delre; Marialessandra Contino; Nicola Corriero; Michele Saviano; Giuseppe Felice Mangiatordi; Nicola Ancona (J. Chem. Inf. Model., 2022)

GENERA: A Combined Genetic/Deep-Learning Algorithm for Multiobjective Target-Oriented De Novo Design. - Giuseppe Lamanna; Pietro Delre; Gilles Marcou; Michele Saviano; Alexandre Varnek; Dragos Horvath; Giuseppe Felice Mangiatordi (J. Chem. Inf. Model., 2023)

ALPACA: A machine Learning Platform for Affinity and selectivity profiling of CAnnabinoids receptors modulators. - Pietro Delre; Marialessandra Contino; Domenico Alberga; Michele Saviano; Nicola Corriero; Giuseppe Felice Mangiatordi (Comput. Biol. Medicine, 2023)

DeLA-DrugSelf: Empowering multi-objective de novo design through SELFIES molecular representation. - Domenico Alberga; Giuseppe Lamanna; Giovanni Graziano; Pietro Delre; Maria Cristina Lomuscio; Nicola Corriero; Alessia Ligresti; Dritan Siliqi; Michele Saviano; Marialessandra Contino; Angela Stefanachi; Giuseppe Felice Mangiatordi (Comput. Biol. Medicine, 2024)

Transformer Decoder Learns from a Pretrained Protein Language Model to Generate Ligands with High Affinity. - Teresa Maria Creanza; Domenico Alberga; Cosimo Patruno; Giuseppe Felice Mangiatordi; Nicola Ancona (J. Chem. Inf. Model., 2025)