Pedretti A - Search Results

1

"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.

Manelfi C, Tazzari V, Lunghini F, Cerchia C, Fava A, Pedretti A, Stouten PFW, Vistoli G, Beccari AR. Manelfi C, et al. Among authors: pedretti a. J Cheminform. 2024 Feb 23;16(1):21. doi: 10.1186/s13321-024-00813-4. J Cheminform. 2024. PMID: 38395961 Free PMC article.

2

Ensemble of structure and ligand-based classification models for hERG liability profiling.

Vittorio S, Lunghini F, Pedretti A, Vistoli G, Beccari AR. Vittorio S, et al. Among authors: pedretti a. Front Pharmacol. 2023 Mar 23;14:1148670. doi: 10.3389/fphar.2023.1148670. eCollection 2023. Front Pharmacol. 2023. PMID: 37033661 Free PMC article.

3

MetaSpot: A General Approach for Recognizing the Reactive Atoms Undergoing Metabolic Reactions Based on the MetaQSAR Database.

Mazzolari A, Perazzoni P, Sabato E, Lunghini F, Beccari AR, Vistoli G, Pedretti A. Mazzolari A, et al. Among authors: pedretti a. Int J Mol Sci. 2023 Jul 4;24(13):11064. doi: 10.3390/ijms241311064. Int J Mol Sci. 2023. PMID: 37446241 Free PMC article.

4

WarpEngine, a Flexible Platform for Distributed Computing Implemented in the VEGA Program and Specially Targeted for Virtual Screening Studies.

Pedretti A, Mazzolari A, Vistoli G. Pedretti A, et al. J Chem Inf Model. 2018 Jun 25;58(6):1154-1160. doi: 10.1021/acs.jcim.8b00086. Epub 2018 May 21. J Chem Inf Model. 2018. PMID: 29746777

5

Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel.

Talarico C, Gervasoni S, Manelfi C, Pedretti A, Vistoli G, Beccari AR. Talarico C, et al. Among authors: pedretti a. Int J Mol Sci. 2020 Mar 25;21(7):2265. doi: 10.3390/ijms21072265. Int J Mol Sci. 2020. PMID: 32218173 Free PMC article.

6

A Comprehensive Mapping of the Druggable Cavities within the SARS-CoV-2 Therapeutically Relevant Proteins by Combining Pocket and Docking Searches as Implemented in Pockets 2.0.

Gervasoni S, Vistoli G, Talarico C, Manelfi C, Beccari AR, Studer G, Tauriello G, Waterhouse AM, Schwede T, Pedretti A. Gervasoni S, et al. Among authors: pedretti a. Int J Mol Sci. 2020 Jul 21;21(14):5152. doi: 10.3390/ijms21145152. Int J Mol Sci. 2020. PMID: 32708196 Free PMC article.

7

Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease.

Manelfi C, Gossen J, Gervasoni S, Talarico C, Albani S, Philipp BJ, Musiani F, Vistoli G, Rossetti G, Beccari AR, Pedretti A. Manelfi C, et al. Among authors: pedretti a. Molecules. 2021 Feb 4;26(4):797. doi: 10.3390/molecules26040797. Molecules. 2021. PMID: 33557115 Free PMC article.

8

MetaClass, a Comprehensive Classification System for Predicting the Occurrence of Metabolic Reactions Based on the MetaQSAR Database.

Mazzolari A, Scaccabarozzi A, Vistoli G, Pedretti A. Mazzolari A, et al. Among authors: pedretti a. Molecules. 2021 Sep 27;26(19):5857. doi: 10.3390/molecules26195857. Molecules. 2021. PMID: 34641400 Free PMC article.

9

Extensive Sampling of Molecular Dynamics Simulations to Identify Reliable Protein Structures for Optimized Virtual Screening Studies: The Case of the hTRPM8 Channel.

Gervasoni S, Talarico C, Manelfi C, Pedretti A, Vistoli G, Beccari AR. Gervasoni S, et al. Among authors: pedretti a. Int J Mol Sci. 2022 Jul 8;23(14):7558. doi: 10.3390/ijms23147558. Int J Mol Sci. 2022. PMID: 35886905 Free PMC article.

10

Computational Insights into the Sequence-Activity Relationships of the NGF(1-14) Peptide by Molecular Dynamics Simulations.

Vittorio S, Manelfi C, Gervasoni S, Beccari AR, Pedretti A, Vistoli G, Talarico C. Vittorio S, et al. Among authors: pedretti a. Cells. 2022 Sep 8;11(18):2808. doi: 10.3390/cells11182808. Cells. 2022. PMID: 36139382 Free PMC article.

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