Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore. - Orazio Nicolotti; Marialuisa Pellegrini-Calace; Antonio Carrieri; Cosimo Damiano Altomare; Nuria B. Centeno; Ferran Sanz; Andrea Carotti (J. Comput. Aided Mol. Des., 2001)

Erratum to 'Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore' [J. Comput. Aid. Mol. Des., Vol. 15 (2001) 859]. - Orazio Nicolotti; Marialuisa Pellegrini-Calace; Antonio Carrieri; Cosimo Damiano Altomare; Nuria B. Centeno; Ferran Sanz; Andrea Carotti (J. Comput. Aided Mol. Des., 2001)

QSAR and QSPR Studies of a Highly Structured Physicochemical Domain. - Orazio Nicolotti; Angelo Carotti (J. Chem. Inf. Model., 2006)

Screening of Matrix Metalloproteinases Available from the Protein Data Bank: Insights into Biological Functions, Domain Organization, and Zinc Binding Groups. - Orazio Nicolotti; Teresa Fabiola Miscioscia; Francesco Leonetti 001; Giovanni Muncipinto; Angelo Carotti (J. Chem. Inf. Model., 2007)

An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors. - Orazio Nicolotti; Teresa Fabiola Miscioscia; Andrea Carotti; Francesco Leonetti 001; Angelo Carotti (J. Chem. Inf. Model., 2008)

Improving Quantitative Structure-Activity Relationships through Multiobjective Optimization. - Orazio Nicolotti; Ilenia Giangreco; Teresa Fabiola Miscioscia; Angelo Carotti (J. Chem. Inf. Model., 2009)

Analysis of X-ray Structures of Matrix Metalloproteinases via Chaotic Map Clustering. - Ilenia Giangreco; Orazio Nicolotti; Angelo Carotti; Francesco De Carlo; Gianfranco Gargano; Roberto Bellotti (BMC Bioinform., 2010)

Screening of benzamidine-based thrombin inhibitors via a linear interaction energy in continuum electrostatics model. - Orazio Nicolotti; Ilenia Giangreco; Teresa Fabiola Miscioscia; Marino Convertino; Francesco Leonetti 001; Leonardo Pisani; Angelo Carotti (J. Comput. Aided Mol. Des., 2010)

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)

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)

Getting Insights into Structural and Energetic Properties of Reciprocal Peptide-Protein Interactions. - Daniela Trisciuzzi; Lydia Siragusa; Massimo Baroni; Ida Autiero; Orazio Nicolotti; Gabriele Cruciani (J. Chem. Inf. Model., 2022)

An Integrated Machine Learning Model To Spot Peptide Binding Pockets in 3D Protein Screening. - Daniela Trisciuzzi; Lydia Siragusa; Massimo Baroni; Gabriele Cruciani; Orazio Nicolotti (J. Chem. Inf. Model., 2022)

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)