Discovery of novel hit compounds as potential HDAC1 inhibitors: The case of ligand- and structure-based virtual screening. - Hajar Sirous; Giuseppe Campiani; Vincenzo Calderone; Simone Brogi (Comput. Biol. Medicine, 2021)

Virtual Combinatorial Library Screening of Quinadoline B Derivatives against SARS-CoV-2 RNA-Dependent RNA Polymerase. - Simone Brogi; Mark Tristan Quimque; Kin Israel Notarte; Jeremiah Gabriel Africa; Jenina Beatriz Hernandez; Sophia Morgan Tan; Vincenzo Calderone; Allan Patrick Macabeo (Comput., 2022)

In Silico Analysis of Peptide-Based Derivatives Containing Bifunctional Warheads Engaging Prime and Non-Prime Subsites to Covalent Binding SARS-CoV-2 Main Protease (Mpro). - Simone Brogi; Sara Rossi; Roberta Ibba; Stefania Butini; Vincenzo Calderone; Giuseppe Campiani; Sandra Gemma (Comput., 2022)

Computation to Fight SARS-CoV-2 (COVID-19). - Simone Brogi; Vincenzo Calderone (Comput., 2023)

In Silico Identification of Natural Products and World-Approved Drugs Targeting the KEAP1/NRF2 Pathway Endowed with Potential Antioxidant Profile. - Simone Brogi; Ilaria Guarino; Lorenzo Flori; Hajar Sirous; Vincenzo Calderone (Comput., 2023)