Zobrazeno 1 - 10
of 151
pro vyhledávání: '"Alessandro Pedretti"'
Autor:
Alessio Macorano, Angelica Mazzolari, Giuliano Malloci, Alessandro Pedretti, Giulio Vistoli, Silvia Gervasoni
Publikováno v:
Scientific Data, Vol 11, Iss 1, Pp 1-7 (2024)
Abstract In silico prediction of xenobiotic metabolism is an important strategy to accelerate the drug discovery process, as candidate compounds often fail in clinical phases due to their poor pharmacokinetic profiles. Here we present MetaQM, a datas
Externí odkaz:
https://doaj.org/article/bf9144306a574b90a9c3a84c8d8d3311
Autor:
Serena Vittorio, Filippo Lunghini, Pietro Morerio, Davide Gadioli, Sergio Orlandini, Paulo Silva, Jan Martinovic, Alessandro Pedretti, Domenico Bonanni, Alessio Del Bue, Gianluca Palermo, Giulio Vistoli, Andrea R. Beccari
Publikováno v:
Computational and Structural Biotechnology Journal, Vol 23, Iss , Pp 2141-2151 (2024)
Molecular docking is a widely used technique in drug discovery to predict the binding mode of a given ligand to its target. However, the identification of the near-native binding pose in docking experiments still represents a challenging task as the
Externí odkaz:
https://doaj.org/article/ccdbf80f896a465092452dc83d441d51
Autor:
Candida Manelfi, Valerio Tazzari, Filippo Lunghini, Carmen Cerchia, Anna Fava, Alessandro Pedretti, Pieter F. W. Stouten, Giulio Vistoli, Andrea Rosario Beccari
Publikováno v:
Journal of Cheminformatics, Vol 16, Iss 1, Pp 1-18 (2024)
Abstract The conversion of chemical structures into computer-readable descriptors, able to capture key structural aspects, is of pivotal importance in the field of cheminformatics and computer-aided drug design. Molecular fingerprints represent a wid
Externí odkaz:
https://doaj.org/article/101e8eb97f5a445990d49b209a9dfd31
Autor:
Silvia Gervasoni, Candida Manelfi, Sara Adobati, Carmine Talarico, Akash Deep Biswas, Alessandro Pedretti, Giulio Vistoli, Andrea R. Beccari
Publikováno v:
International Journal of Molecular Sciences, Vol 25, Iss 1, p 450 (2023)
Phenotypic screenings are usually combined with deconvolution techniques to characterize the mechanism of action for the retrieved hits. These studies can be supported by various computational analyses, although docking simulations are rarely employe
Externí odkaz:
https://doaj.org/article/e755b98d92b04d81bba5c64a82771f27
Publikováno v:
Frontiers in Pharmacology, Vol 14 (2023)
Drug-induced cardiotoxicity represents one of the most critical safety concerns in the early stages of drug development. The blockade of the human ether-à-go-go-related potassium channel (hERG) is the most frequent cause of cardiotoxicity, as it is
Externí odkaz:
https://doaj.org/article/c29c79c200314f8f90bf7bf9c960b693
Autor:
Angelica Mazzolari, Pietro Perazzoni, Emanuela Sabato, Filippo Lunghini, Andrea R. Beccari, Giulio Vistoli, Alessandro Pedretti
Publikováno v:
International Journal of Molecular Sciences, Vol 24, Iss 13, p 11064 (2023)
The prediction of drug metabolism is attracting great interest for the possibility of discarding molecules with unfavorable ADME/Tox profile at the early stage of the drug discovery process. In this context, artificial intelligence methods can genera
Externí odkaz:
https://doaj.org/article/a4bf43ff4df14699be8fb39e9da6ee69
Publikováno v:
Molecules, Vol 28, Iss 7, p 3094 (2023)
Obesity and type 2 diabetes (T2DM) are major public health concerns associated with serious morbidity and increased mortality. Both obesity and T2DM are strongly associated with adiposopathy, a term that describes the pathophysiological changes of th
Externí odkaz:
https://doaj.org/article/5f3c4d668324433d935c9e38036545cf
Autor:
Jairo Mercado-Camargo, Leonor Cervantes-Ceballos, Ricardo Vivas-Reyes, Alessandro Pedretti, María Luisa Serrano-García, Harold Gómez-Estrada
Publikováno v:
ACS Omega, Vol 5, Iss 24, Pp 14741-14749 (2020)
Externí odkaz:
https://doaj.org/article/6b83314da0fd4b1c9f5ffb880aa6a2b9
Autor:
Serena Vittorio, Candida Manelfi, Silvia Gervasoni, Andrea R. Beccari, Alessandro Pedretti, Giulio Vistoli, Carmine Talarico
Publikováno v:
Cells, Vol 11, Iss 18, p 2808 (2022)
The Nerve Growth Factor (NGF) belongs to the neurothrophins protein family involved in the survival of neurons in the nervous system. The interaction of NGF with its high-affinity receptor TrkA mediates different cellular pathways related to Alzheime
Externí odkaz:
https://doaj.org/article/4971a256c0704fbeb5b40c03040446ee
Autor:
Silvia Gervasoni, Carmine Talarico, Candida Manelfi, Alessandro Pedretti, Giulio Vistoli, Andrea R. Beccari
Publikováno v:
International Journal of Molecular Sciences, Vol 23, Iss 14, p 7558 (2022)
(1) Background: Virtual screening campaigns require target structures in which the pockets are properly arranged for binding. Without these, MD simulations can be used to relax the available target structures, optimizing the fine architecture of thei
Externí odkaz:
https://doaj.org/article/1b1e589f24d743a5b6f432baf9c96a6a