2026
Sotillo Núñez D, et al. Cholesterol Hot spot Automated Mapping Protocol (CHAMP): Identifying Cholesterol-Binding Hot Spots in Membrane Proteins. J Chem Inf Model. (2026). Accepted manuscript.
Elisi GM, et al. Second Generation of 2,2′-Di(indol-3-yl)ethanamines as Antileishmanial Agents: Phenotypic Hit Identification and Pharmacophore Studies. ACS Infect. Dis. (2026). Accepted manuscript.
Peter S, et al. Residue Interaction Network Reveals Allosteric Pathways Linking Orthosteric and Intracellular Sites in Class A GPCRs. J Chem Inf Model. (2026). Accepted manuscript.
Coricello A, et al. Bioisosteric Replacement of Carboxylic Acids in PPAR Agonists: A Mini Review. Curr Top Med Chem. (2026). Accepted manuscript.
Evangelista D, et al. Machine Learning-Based Models to Predict Drug-Induced Liver Injury (DILI) to Assist Medicinal Chemistry. J. Med. Chem. 69(13):14992–15008 (2026).
Wolf S, Bottegoni G, Nunes-Alves A, Wade R. Where do we go from here? Current state of drug–target binding kinetics and a roadmap to their establishment in drug discovery campaigns. Drug Discov. Today. 31(4):104704 (2026).
Yeon Kwon S, et al. Combinatorial histone modifications direct ATP-dependent chromatin remodeling by NURF to promoter-proximal nucleosomes. Nucleic Acids Res. 54, 10 (2026).
Aguti R et al. Critical Assessment of a Structure-Based Pipeline for Targeting the Long Noncoding RNA MALAT1. J. Chem. Inf. Model. 66(7):4187–4201 (2026).
Brookes K, et al. Disulfiram metabolite Cu(DDC)2 enhances radionuclide uptake in vivo revealing insights into tumoural ablation resistance. eBioMedicine. 125, 106165 (2026).
Bedini et al. N-Acylaminoethyltetrahydroquinolines: A new class of melatonin receptor ligands with in vivo activity on glioblastoma. Eur. J. Med. Chem. 303:118445 (2026).
2025
Retini M, et al. Pyrazolone-based ERO1 inhibitors in ERO1-driven triple-negative breast cancer and SEPN1-related myopathy: Structure–activity relationship and therapeutic potential. Pharmacol. Res. 222, 108037 (2025).
Bresciani V, et al. Dissecting the RAD51–BRC4 Interaction Landscape through Integrative Molecular Simulations and Experimental Biophysics. J. Chem. Inf. Model. 65(21):11965–11978 (2025).
Elisi GM & Bottegoni G. Impact of G protein-coupled receptor conformation on signaling bias: Integrating simulations and biophysical experiments. Pharmacology and Therapeutics 274, 108905 (2025).
Di Martino RMC, et al. Rational optimization of D3R/GSK-3β dual target-directed ligands as potential treatment for bipolar disorder: Design, synthesis, X-ray crystallography, molecular dynamics simulations, in vitro ADME, and in vivo pharmacokinetic studies. Eur J Med Chem. 297, 117899 (2025).
Coricello A, et al. Adiabatic-Bias Molecular Dynamics Simulations Reveal the Impact of Mutations on Muscarinic Antagonist Unbinding Kinetics. J Chem Inf Model. 65(13):7129–7142 (2025).
Serra E, et al. Path-Based Nonequilibrium Binding Free Energy Estimation, from Protein–Ligand to RNA-Ligand Binding. J Chem Inf Model. 65(12):6057–6072 (2025).
Varone E, et al. Small molecule-mediated inhibition of the oxidoreductase ERO1A restrains aggressive breast cancer by impairing VEGF and PD-L1 in the tumor microenvironment. Cell Death and Disease. 16(1):105 (2025).
Evangelista D, et al. Application of Deep Learning to Predict the Persistence, Bioaccumulation, and Toxicity of Pharmaceuticals. J Chem Inf Model. 65(7):3248–3261 (2025).
2024
Peter S, Siragusa L, Thomas M, Palomba T, Cross S, O’Boyle NM, Bajusz D, Ferenczy GG, Keserű GM, Bottegoni G, Bender B, Chen I, De Graaf C. Comparative Study of Allosteric GPCR Binding Sites and Their Ligandability Potential. J Chem Inf Model. 64(21):8176-8192. (2024)
Zia S. R., Coricello A. & Bottegoni G. Increased throughput in methods for simulating protein ligand binding and unbinding. Curr. Opin. Struct. Biol. 87, 102871 (2024)
Lembo V. & Bottegoni G. Systematic Investigation of Dual-Target-Directed Ligands. J. Med. Chem. 67, 10374-10385 (2024).
2023
Basagni F. et al. Galantamine-memantine hybrids for Alzheimer’s disease: The influence of linker rigidity in biological activity and pharmacokinetic properties. Eur. J. Med. Chem. 261, 115803 (2023).
Buigues P. J. et al. Investigating the Unbinding of Muscarinic Antagonists from the Muscarinic 3 Receptor. J. Chem. Theory Comput. 19, 5260–5272 (2023).
2022
Lunerti V. et al. The multitarget FAAH inhibitor/D3 partial agonist ARN15381 decreases nicotine self-administration in male rats. Eur. J. Pharmacol. 928, 175088 (2022).
Di Martino R. M. C., Cavalli A. & Bottegoni G. Dopamine D3 receptor ligands: a patent review (2014–2020). Expert Opin. Ther. Pat. 32, 605–627 (2022).
2021
Clayton S. A. et al. Inflammation causes remodeling of mitochondrial cytochrome c oxidase mediated by the bifunctional gene C15orf48. Sci. Adv. 7, 22–24 (2021).
Di Fruscia P. et al. Discovery and SAR Evolution of Pyrazole Azabicyclo[3.2.1]octane Sulfonamides as a Novel Class of Non-Covalent N-Acylethanolamine-Hydrolyzing Acid Amidase (NAAA) Inhibitors for Oral Administration. J. Med. Chem. 64, 13327–13355 (2021).