Structure-Based Virtual Screening of MT2 Melatonin Receptor: Influence of Template Choice and Structural Refinement. - Daniele Pala; Thijs Beuming; Woody Sherman; Alessio Lodola; Silvia Rivara; Marco Mor (J. Chem. Inf. Model., 2013)

Combining Ligand- and Structure-Based Approaches for the Discovery of New Inhibitors of the EPHA2-ephrin-A1 Interaction. - Daniele Pala; Riccardo Castelli; Matteo Incerti; Simonetta Russo; Massimiliano Tognolini; Carmine Giorgio; Iftiin Hassan-Mohamed; Ilaria Zanotti; Federica Vacondio; Silvia Rivara; Marco Mor; Alessio Lodola (J. Chem. Inf. Model., 2014)

Quantum Mechanics/Molecular Mechanics Modeling of Covalent Addition between EGFR-Cysteine 797 and N-(4-Anilinoquinazolin-6-yl) Acrylamide. - Luigi Capoferri; Alessio Lodola; Silvia Rivara; Marco Mor (J. Chem. Inf. Model., 2015)

Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8. - Donatella Callegari; Alessio Lodola; Daniele Pala; Silvia Rivara; Marco Mor; Andrea Rizzi; Anna Maria Capelli (J. Chem. Inf. Model., 2017)

Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time Inhibitors of Cyclin-Dependent Kinase 8. - Donatella Callegari; Alessio Lodola; Daniele Pala; Silvia Rivara; Marco Mor; Andrea Rizzi; Anna Maria Capelli (J. Chem. Inf. Model., 2017)

Free-Energy Simulations Support a Lipophilic Binding Route for Melatonin Receptors. - Gian Marco Elisi; Laura Scalvini; Alessio Lodola; Marco Mor; Silvia Rivara (J. Chem. Inf. Model., 2022)

Mechanistic Modeling of Monoglyceride Lipase Covalent Modification Elucidates the Role of Leaving Group Expulsion and Discriminates Inhibitors with High and Low Potency. - Francesca Galvani; Laura Scalvini; Silvia Rivara; Alessio Lodola; Marco Mor (J. Chem. Inf. Model., 2022)

Molecular Determinants of EphA2 and EphB2 Antagonism Enable the Design of Ligands with Improved Selectivity. - Lorenzo Guidetti; Alfonso Zappia; Laura Scalvini; Francesca Romana Ferrari; Carmine Giorgio; Riccardo Castelli; Francesca Galvani; Federica Vacondio; Silvia Rivara; Marco Mor; Chiara Urbinati; Marco Rusnati; et al. (J. Chem. Inf. Model., 2023)

JAK3 Inhibitors: Covalent and Noncovalent Interactions of a Cyanamide Group Investigated by Multiscale Free-Energy Simulations. - Laura Scalvini; Daniele Pala; Alberto Cuzzolin; Francesca Galvani; Alessio Lodola; Silvia Rivara; Marco Mor; Andrea Rizzi (J. Chem. Inf. Model., 2025)