Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Filippo Lunghini"'
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:
Filippo Lunghini, Anna Fava, Vincenzo Pisapia, Francesco Sacco, Daniela Iaconis, Andrea Rosario Beccari
Publikováno v:
Journal of Cheminformatics, Vol 15, Iss 1, Pp 1-17 (2023)
Abstract Off-target drug interactions are a major reason for candidate failure in the drug discovery process. Anticipating potential drug’s adverse effects in the early stages is necessary to minimize health risks to patients, animal testing, and e
Externí odkaz:
https://doaj.org/article/8d1390f14ad24dd29c6388f0449c66e6
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
Autor:
Candida Manelfi, Marica Gemei, Carmine Talarico, Carmen Cerchia, Anna Fava, Filippo Lunghini, Andrea Rosario Beccari
Publikováno v:
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-19 (2021)
Abstract The scaffold representation is widely employed to classify bioactive compounds on the basis of common core structures or correlate compound classes with specific biological activities. In this paper, we present a novel approach called “Mol
Externí odkaz:
https://doaj.org/article/b10c1ac3c6db4ed495cd340b977ced2d
Autor:
Pedretti, Angelica Mazzolari, Pietro Perazzoni, Emanuela Sabato, Filippo Lunghini, Andrea R. Beccari, Giulio Vistoli, Alessandro
Publikováno v:
International Journal of Molecular Sciences; Volume 24; Issue 13; Pages: 11064
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
Autor:
Filippo Lunghini, Anna Fava, Vincenzo Pisapia, Francesco Sacco, Daniela Iaconis, Andrea Rosario Beccari
Background Drugs off-target interactions are one of the main reasons of candidate failure in the drug discovery process. Anticipating potential drug’s adverse effects in the early stages is necessary to minimize health risks on patients, animal tes
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4bf35027e0888df3c4353afdcb5ca3c4
Autor:
Carmen Cerchia, Andrea R. Beccari, Candida Manelfi, Filippo Lunghini, Anna Fava, Carmine Talarico, Marica Gemei
Publikováno v:
Journal of Cheminformatics
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-19 (2021)
Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-19 (2021)
The scaffold representation is widely employed to classify bioactive compounds on the basis of common core structures or correlate compound classes with specific biological activities. In this paper, we present a novel approach called “Molecular An
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::724a9a3af1c733e7730f6281b05eff63
http://hdl.handle.net/11588/876520
http://hdl.handle.net/11588/876520
Autor:
Domenico Maria Cavallo, Andrea Spinazzè, Andrea Cattaneo, Monica Locatelli, Filippo Lunghini, Davide Campagnolo, Sabrina Rovelli
Objectives The objective of this study is to evaluate the accuracy and robustness of three exposure-modelling tools [STOFFENMANAGER® v.6, European Centre for Ecotoxicology and Toxicology of Chemical Target Risk Assessment v.3.1 (ECETOC TRA v.3.1), a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9ddcfa93dce850ecf3fb3b5cfbbf0c61
http://hdl.handle.net/11383/2060353
http://hdl.handle.net/11383/2060353