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RESEARCH PAPER · Molecules · 2023

Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-Generated Protein–Ligand Structures: Towards Per-Target Scoring Functions

Francesco Pellicani, Diego Dal Ben, Andrea Perali, Sebastiano Pilati

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16 direct citing papers in this saved network. Explore the next layer with second-order citations.

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42 direct citing works

Machine Learning Scoring Functions for Drug Discovery from Experimental and Computer-Generated Protein–Ligand Structures: Towards Per-Target Scoring FunctionsOriginalArtificial Intelligence in Evaluation of Permanent Impairment: New Operational Frontiers7Multi-task bioassay pre-training for protein-ligand binding affinity prediction30Advances in Artificial Intelligence (AI)-assisted approaches in drug screening136Graph Neural Networks for Kinase–Inhibitor Affinity Prediction Using Docking Scores and Binding-Site Features0An ensemble‐based approach to estimate confidence of predicted protein–ligand binding affinity values8Deciphering the Lexicon of Protein Targets: A Review on Multifaceted Drug Discovery in the Era of Artificial Intelligence22Meet the Frontier Section Editor0Leveraging machine learning for drug repurposing in rheumatoid arthritis1Unveiling Dynamic Hotspots in Protein–Ligand Binding: Accelerating Target and Drug Discovery Approaches30Anti-Tyrosinase and Radical Scavenging Activities of Selected Cassipourea Plants and Isolated 7-Methoxygeranin A: Traditional Use as Skin Lighteners0MPLBind: Predicting the Effect of Binding Site Point Mutations on Protein–Ligand Binding Affinity Using Protein Large Language Models0Computer-Aided Discovery of Drugs Against Chagas Disease1Molecular docking workflows and pipelines0Neural network–based approach for improving the evaluation of antibody–antigen docking poses1In silico drug discovery pipelines targeting antibiotic resistance: from genomes to leads0An in silico antifouling potential of fengycin, a cyclic lipopeptide produced by marine bacteria0

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  1. Artificial Intelligence in Evaluation of Permanent Impairment: New Operational Frontiers

    Healthcare · 2023-07-08

    Roberto Scendoni, Luca Tomassini, Mariano Cingolani, Andrea Perali, Sebastiano Pilati, Piergiorgio Fedeli

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  2. Multi-task bioassay pre-training for protein-ligand binding affinity prediction

    Briefings in Bioinformatics · 2023-11-16

    Jiaxian Yan, Zhaofeng Ye, Ziyi Yang, Chengqiang Lu, Shengyu Zhang, Qi Liu, Jiezhong Qiu

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  3. Advances in Artificial Intelligence (AI)-assisted approaches in drug screening

    Artificial Intelligence Chemistry · 2023-12-19

    Samvedna Singh, Himanshi Gupta, Priyanshu Sharma, Shakti Sahi

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  4. Graph Neural Networks for Kinase–Inhibitor Affinity Prediction Using Docking Scores and Binding-Site Features

    Pharmacophore · 2024-01-01

    Michael Turner, Sophia Nguyen, David Clark, Emma Wilson

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  5. An ensemble‐based approach to estimate confidence of predicted protein–ligand binding affinity values

    Molecular Informatics · 2024-02-15

    Milad Rayka, Morteza Mirzaei, Ali Mohammad Latifi

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  6. Deciphering the Lexicon of Protein Targets: A Review on Multifaceted Drug Discovery in the Era of Artificial Intelligence

    Molecular Pharmaceutics · 2024-03-11

    Suvendu Nandi, Soumyadeep Bhaduri, Debraj Das, Priya Ghosh, Mahitosh Mandal, Pralay Mitra

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  7. Meet the Frontier Section Editor

    Mini-Reviews in Medicinal Chemistry · 2024-12-24

    Diego Dal Ben

    Read original paper ↗ ·

  8. Leveraging machine learning for drug repurposing in rheumatoid arthritis

    Drug Discovery Today · 2025-03-11

    Q. Y. Su, Yi-Xin Cao, Heyi Zhang, He-Yi Zhang, Yongzhi Li, Sheng‐Xiao Zhang

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  9. Unveiling Dynamic Hotspots in Protein–Ligand Binding: Accelerating Target and Drug Discovery Approaches

    International Journal of Molecular Sciences · 2025-04-23

    Alfonso Trezza, Anna Visibelli, Bianca Roncaglia, Roberta Barletta, Stefania Iannielli, Linta Mahboob, Ottavia Spiga, Annalisa Santucci

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  10. Anti-Tyrosinase and Radical Scavenging Activities of Selected Cassipourea Plants and Isolated 7-Methoxygeranin A: Traditional Use as Skin Lighteners

    Journal of Experimental Pharmacology · 2025-05-01

    Nomakhosi Mpofana, Michael Paulse, Masande Yalo, Ncoza Cordelia Dlova, Ahmed Abdullah Hussein, Adedayo Ayodeji Lanrewaju, Halimat Yusuf Lukman, ‪Jamiu Olaseni Aribisala, Fanie Rautenbach, Jeanine Lucasta Marnewick, Saheed Sabiu

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  11. MPLBind: Predicting the Effect of Binding Site Point Mutations on Protein–Ligand Binding Affinity Using Protein Large Language Models

    Journal of Chemical Information and Modeling · 2025-08-07

    Jiahuan Jin, Jie Li

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  12. Computer-Aided Discovery of Drugs Against Chagas Disease

    Methods in molecular biology · 2025-11-03

    Carolina L. Bellera, Lucas N. Alberca, Alan Talevi

    Read original paper ↗ ·

  13. Molecular docking workflows and pipelines

    Elsevier eBooks · 2026-01-01

    Kamalika Dhar, Debabani Ganguly

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  14. Neural network–based approach for improving the evaluation of antibody–antigen docking poses

    Frontiers in Physics · 2026-01-06

    Alessandro Meta, G. Ruocco, Edoardo Milanetti

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  15. In silico drug discovery pipelines targeting antibiotic resistance: from genomes to leads

    Frontiers in Bioinformatics · 2026-07-24

    Ramji Gupta, Pallavi Singh, Karthikeyan Ravi, Mosleh Mohammad Abomughaid, Sorabh Lakhanpal, R. V. Sharma, Nitish Kumar, Niraj Kumar Jha

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  16. An in silico antifouling potential of fengycin, a cyclic lipopeptide produced by marine bacteria

    Discover Oceans · 2026-08-19

    Nadarajan Viju, Ponnuswamy Vijayaraghavan, Sathianeson Satheesh, Mani Jayaprakashvel

    Read original paper ↗ ·
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