ArticleJournal of chemical information and modeling2021
Lin_F9: A Linear Empirical Scoring Function for Protein-Ligand Docking.
Article in Journal of chemical information and modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- DockM8: an all-in-one open-source platform for consensus virtual screening in drug design.Journal of cheminformatics · 2026Article
- Data driven selection of consensus docking pipelines for structure based hit identification.npj drug discovery · 2026Article
- Pyridine electrooxidation on polycrystalline platinum: a combined computational and electrochemical mechanistic study.Journal of molecular modeling · 2026Article
- MAHLER: Integrating Metadynamics and Inverse Folding to Predict Antibody-Antigen Kinetics.bioRxiv : the preprint server for biology · 2026Article
- Article
- Bioactivity Deep Learning for Complex Structure-Free Compound-Protein Interaction Prediction.Journal of chemical information and modeling · 2025Article
- CoBdock-2: enhancing blind docking performance through hybrid feature selection combining ensemble and multimodel feature selection approaches.Journal of computer-aided molecular design · 2025Article
- Can Deep Learning Blind Docking Methods be Used to Predict Allosteric Compounds?Journal of chemical information and modeling · 2025Article
- Normalized Protein-Ligand Distance Likelihood Score for End-to-End Blind Docking and Virtual Screening.Journal of chemical information and modeling · 2025Article
- A Repurposed Drug Interferes with Nucleic Acid to Inhibit the Dual Activities of Coronavirus Nsp13.ACS chemical biology · 2024Article
- DiffBindFR: an SE(3) equivariant network for flexible protein-ligand docking.Chemical science · 2024Article
- Cobdock: an accurate and practical machine learning-based consensus blind docking method.Journal of cheminformatics · 2024Article
- Integrated Molecular Modeling and Machine Learning for Drug Design.Journal of chemical theory and computation · 2023Review
- Molecular docking in organic, inorganic, and hybrid systems: a tutorial review.Monatshefte fur chemie · 2023Review
- Protein-Ligand Docking in the Machine-Learning Era.Molecules (Basel, Switzerland) · 2022Review
- XLPFE: A Simple and Effective Machine Learning Scoring Function for Protein-Ligand Scoring and Ranking.ACS omega · 2022Article
- Scoring Functions for Protein-Ligand Binding Affinity Prediction using Structure-Based Deep Learning: A Review.Frontiers in bioinformatics · 2022Article
- Delta Machine Learning to Improve Scoring-Ranking-Screening Performances of Protein-Ligand Scoring Functions.Journal of chemical information and modeling · 2022Review
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Molecular docking is one of the most widely used computational tools in structure-based drug design and is critically dependent on accuracy and robustness of the scoring function. In this work, we introduce a new scoring function Lin_F9, which is a linear combination of nine empirical terms, including a unified metal bond term to specifically describe metal-ligand interactions. Parameters in Lin_F9 are obtained with a multistage fitting protocol using explicit water-included structures. For the CASF-2016 benchmark test set, Lin_F9 achieves the top scoring power among all 34 classical scoring functions for both original crystal poses and locally optimized poses with Pearson correlation coefficients (
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Registered trials
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