Publications

Science and Research

2024 – Lessons Learnt from Machine Learning in Early Stages of Drug Discovery

Cavasotto, C. N., Di Filippo, J. I., & Scardino, V.
Expert Opinion on Drug Discovery, 19, 631–633.
DOI: https://doi.org/10.1080/17460441.2024.2354279
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2024 – Antiviral Drug Discovery: Pyrimidine Entry Inhibitors for Zika and Dengue Viruses

F.N. Gallo, A.B. Marquez, D.M. Fidalgo, A. Dana, M. Dellarole, C.C. García, M. Bollini
European Journal of Medicinal Chemistry, Volume 272, 116465.
DOI: 10.1016/j.ejmech.2024.116465
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2024 – Unveiling Tetrahydroquinolines as Promising BVDV Entry Inhibitors: Targeting the Envelope Protein

E.S. Leal, M.J. Pascual, N.S. Adler, N. Arrupe, F. Merwaiss, L. Giordano, D. Fidalgo, D.E. Álvarez, M. Bollini
Virology, Volume 590, 109968.
DOI: 10.1016/j.virol.2023.109968
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2023 – The Impact of Supervised Learning Methods in Ultralarge High-Throughput Docking

C.N. Cavasotto, J.I. Di Filippo
Journal of Chemical Information and Modeling, Volume 63, Issue 8, 2267–2280.
DOI: 10.1021/acs.jcim.2c01471
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2023 – How Good Are AlphaFold Models for Docking-Based Virtual Screening?

V. Scardino, J.I. Di Filippo, C.N. Cavasotto
iScience, Volume 26, Issue 1, 105920.
DOI: 10.1016/j.isci.2022.105920
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2022 – Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point

C.N. Cavasotto, V. Scardino
ACS Omega, Volume 7, Issue 51, 47536–47546.
DOI: 10.1021/acsomega.2c05693
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2022 – Challenges and Perspectives in the Discovery of Dengue Virus Entry Inhibitors

F.N. Gallo, A.G. Enderle, L.A. Pardo, E.S. Leal, M. Bollini
Current Medicinal Chemistry, Volume 29, Issue 4, 719–740.
DOI: 10.2174/0929867328666210521213118
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2021 – A Machine Learning Model to Predict Drug Transfer Across the Human Placenta Barrier

J.I. Di Filippo, M. Bollini, C.N. Cavasotto
Frontiers in Chemistry, Volume 9, 714678.
DOI: 10.3389/fchem.2021.714678
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2021 – Artificial Intelligence in the Early Stages of Drug Discovery

C.N. Cavasotto, J.I. Di Filippo
Archives of Biochemistry and Biophysics, Volume 698, 108730.
DOI: 10.1016/j.abb.2020.108730
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2021 – Combination of Pose and Rank Consensus in Docking-Based Virtual Screening: The Best of Both Worlds

V. Scardino, M. Bollini, C.N. Cavasotto
RSC Advances, Volume 11, 35383–35391.
DOI: 10.1039/D1RA05785E
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2021 – Functional and Druggability Analysis of the SARS-CoV-2 Proteome

C.N. Cavasotto, M. Sánchez Lamas, J. Maggini
European Journal of Pharmacology, Volume 890, 173705.
DOI: 10.1016/j.ejphar.2020.173705
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2021 – Guided Structure-Based Ligand Identification and Design via Artificial Intelligence Modeling

J.I. Di Filippo, C.N. Cavasotto
Expert Opinion on Drug Discovery, Volume 17, Issue 1, 71–78.
DOI: 10.1080/17460441.2021.1979514
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2020 – In Silico Drug Repurposing for COVID-19: Targeting SARS-CoV-2 Proteins through Docking and Consensus Ranking

C.N. Cavasotto, J.I. Di Filippo
Molecular Informatics, Volume 40, 2000115.
DOI: 10.1002/minf.202000115
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2019 – De Novo Design Approaches Targeting an Envelope Protein Pocket to Identify Small Molecules Against Dengue Virus

E.S. Leal et al.
European Journal of Medicinal Chemistry, Volume 182, 111628.
DOI: 10.1016/j.ejmech.2019.111628
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2018 – Structure-Based Drug Design for Envelope Protein E2 Uncovers a New Class of Bovine Viral Diarrhea Inhibitors that Block Virus Entry

M.J. Pascual et al.
Antiviral Research, Volume 149, 179–190.
DOI: 10.1016/j.antiviral.2017.10.010
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2017 – Discovery of Novel Dengue Virus Entry Inhibitors via a Structure-Based Approach

E.S. Leal et al.
Bioorganic & Medicinal Chemistry Letters, Volume 27, Issue 16, 3851–3855.
DOI: 10.1016/j.bmcl.2017.06.049
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