ArticleJournal of molecular medicine and clinical applications2017
Molecular Docking: From Lock and Key to Combination Lock.
Article in Journal of molecular medicine and clinical applications, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed.
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- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Solvent dependent bioactivity and spectroscopic characterization of neovestitol from Nigerian propolis using experimental and computational methods.Scientific reports · 2026Article
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- Computational Discovery of Aggregation-Mediated Dipeptide Inhibitors Targeting PHLDA1 for Cardiovascular Therapy.ACS omega · 2025Article
- Molecule generation for target protein binding with hierarchical consistency diffusion model.Chemical science · 2025Article
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- Silico study: Hepatoprotective effects of capsaicin on the liver of aflatoxin B1-intoxicated mice (Open veterinary journal · 2025Article
- ATOMDANCE: Kernel-based denoising and choreographic analysis for protein dynamic comparison.Biophysical journal · 2024Article
- Binding Affinity Determination in Drug Design: Insights from Lock and Key, Induced Fit, Conformational Selection, and Inhibitor Trapping Models.International journal of molecular sciences · 2024Review
- A flexible data-free framework for structure-basedChemical science · 2023Article
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- An equivariant generative framework for molecular graph-structure Co-design.Chemical science · 2023Article
- CSI: Contrastive data Stratification for Interaction prediction and its application to compound-protein interaction prediction.Bioinformatics (Oxford, England) · 2023Article
- Structure-Based Design of Novel MAO-B Inhibitors: A Review.Molecules (Basel, Switzerland) · 2023Review
- Molecular docking in organic, inorganic, and hybrid systems: a tutorial review.Monatshefte fur chemie · 2023Review
- Prediction of chaperonin GroE substrates using small structural patterns of proteins.FEBS open bio · 2023Article
- Structural Complementarity of Bruton's Tyrosine Kinase and Its Inhibitors for Implication in B-Cell Malignancies and Autoimmune Diseases.Pharmaceuticals (Basel, Switzerland) · 2023Review
- IRAA: A statistical tool for investigating a protein-protein interaction interface from multiple structures.Protein science : a publication of the Protein Society · 2023Article
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Authors and funding
2 authors.
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Abstract
Accurate modeling of protein ligand binding is an important step in structure-based drug design, is a useful starting point for finding new lead compounds or drug candidates. The 'Lock and Key' concept of protein-ligand binding has dominated descriptions of these interactions, and has been effectively translated to computational molecular docking approaches. In turn, molecular docking can reveal key elements in protein-ligand interactions-thereby enabling design of potent small molecule inhibitors directed against specific targets. However, accurate predictions of binding pose and energetic remain challenging problems. The last decade has witnessed more sophisticated molecular docking approaches to modeling protein-ligand binding and energetics. However, the complexities that confront accurate modeling of binding phenomena remain formidable. Subtle recognition and discrimination patterns governed by three-dimensional features and microenvironments of the active site play vital roles in consolidating the key intermolecular interactions that mediates ligand binding. Herein, we briefly review contemporary approaches and suggest that future approaches treat protein-ligand docking problems in the context of a 'combination lock' system.
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