Francesco Gentile

Showa University — Japan

Computer Science · Physical Sciences

21h-index2.6kcitations77works4.02yr avg
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Research Topics

Computational Drug Discovery Methods(28), Protein Structure and Dynamics(13), DNA Repair Mechanisms(12), Cancer therapeutics and mechanisms(12), Machine Learning in Materials Science(10)

Publications77 total

A scalable reinforcement learning approach for screening large peptide libraries for bioactive peptide discovery
Nature Communications·2025· 1 citedOpen Access
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
UNC Libraries·2025Open Access
Identification of potent high-affinity secondary nucleation inhibitors of Aβ42 aggregation from an ultra-large chemical library using deep docking
Molecular Systems Biology·2025· 1 citedOpen Access
Structure-based discovery of inhibitors of Mac1 domain of nonstructural protein-3 of SARS-CoV-2 by machine learning-augmented screening of chemical space
2025Open Access
Inhibition of nucleotide excision repair proteins associated with cancer chemotherapy
Biochimica et Biophysica Acta (BBA) - Reviews on Cancer·2025
The transformational role of GPU computing and deep learning in drug discovery
UNC Libraries·2025Open Access
A Machine Learning Platform for Interconnecting Antibody-Drug Conjugate Cytotoxic Design with Tumor Cell Biology
2025Open Access
Integrating Biochemical and Computational Approaches Reveal Structural Insights in Trastuzumab scFv-Fc Antibody Engineering
Biomolecules·2025· 2 citedOpen Access
BPS2025 - Free energy molecular-dynamics-based active learning for structure-based drug design
Biophysical Journal·2025
BPS2025 - Free energy molecular dynamics-based active learning for structure-based drug design
Biophysical Journal·2025
Pose ensemble graph neural networks to improve docking performances
Chemical Science·2025· 1 citedOpen Access
Blood matters: the hematological signatures of Coronavirus infection
Cell Death and Disease·2024· 4 citedOpen Access
Pose Ensemble Graph Neural Networks to Improve Docking Performances.
2024· 1 citedOpen Access
The synergy between alkylating agents and ERCC1–XPF inhibitors is p53 dependent
Fundamental and Clinical Pharmacology·2024· 4 citedOpen Access
CACHE Challenge #1: Targeting the WDR Domain of LRRK2, A Parkinson’s Disease Associated Protein
Journal of Chemical Information and Modeling·2024· 23 citedOpen Access
List of contributors
Elsevier eBooks·2024Open Access
Artificial intelligence in early stages of structure-based drug discovery
Elsevier eBooks·2024· 1 cited
Active Learning Guided Hit Optimization for the Leucine-Rich Repeat Kinase 2 WDR Domain Based on In Silico Ligand Binding Affinities
2024· 3 cited
CACHE Challenge #1: targeting the WDR domain of LRRK2, a Parkinson’s Disease associated protein
2024· 5 citedOpen Access
Artificial intelligence as a ploy to delve into the intricate relationship between genetics and mitochondria in MASLD patients
2024· 1 citedOpen Access
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Frequent Co-authors

Artem Cherkasov(22), Fuqiang Ban(14), Jack A. Tuszyński(14), Anh‐Tien Ton(8), Khaled Barakat(8), Olexandr Isayev(6), Ahmed H. Elmenoufy(6), Michael Weinfeld(6), F. G. West(6), Aristide Floridi(6), Michael Hsing(5), Filipp Gusev(5), S. Benjamin Koby(5), Maria G. Kurnikova(5), Marcello Benassi(5), Abraham C. Stern(4), Hazem Mslati(4), David Jay(4), Feridoun Karimi‐Busheri(4), Gloria Ciniero(4)