ArticlePLoS computational biology2025
Ten quick tips to perform meaningful and reproducible molecular docking calculations.
Article in PLoS computational biology, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Consensus In Silico Pharmacodynamic Screening of Twelve Fabaceae Isoflavones Targeting Glycation, Oxidative Stress, Antidiabetic Activity, and NF-κB-Related Inflammation.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Assessment of Antimicrobial Activity, Membrane Integrity, and Oxidative Stress of Green Synthesized Silver Nanoparticles: In Vitro and Molecular Docking Studies.ChemistryOpen · 2026Article
- Multi-omics analysis of perfluorooctanoic acid and glioblastoma: insights from Mendelian randomization, network toxicology, and molecular docking.Naunyn-Schmiedeberg's archives of pharmacology · 2026Article
- Open-Source Molecular Docking and AI-Augmented Structure-Based Drug Design: Current Workflows, Challenges, and Opportunities.International journal of molecular sciences · 2026Review
- Phosphoramidate Derivatives of Betulin, New Molecules with Promising Biological Activity: Synthesis and Characterization.Molecules (Basel, Switzerland) · 2026Article
- Time-Dependent Impact of Betulin and Its Derivatives on IL-8 Expression in Colorectal Cancer Cells with Molecular Docking Studies.International journal of molecular sciences · 2025Article
- Immunomodulatory effect of betulin and its derivatives on IL-6 expression in colorectal cancer cell lines and molecular docking insights.Frontiers in molecular biosciences · 2025Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
Molecular docking is a useful method for predicting the binding affinity and conformation of small chemical entities to support lead optimisation. It is also used to virtually screen a large chemical database to find new chemical entities. There are several docking programs available with different algorithms and varying preparation steps. We identify ten quick tips that apply to molecular docking irrespective of the program one might choose. Our objective is to provide the beginners with important things to keep in mind while using molecular docking for their research. We aim to ensure that experts and beginners can perform molecular docking to yield biologically relevant and reproducible results.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.