Ten quick tips to perform meaningful and reproducible molecular docking calculations.
basic_science · Level V
Where this comes from
- Record sourced from PubMed, PMID 40344147.
- Also identified by DOI 10.1371/journal.pcbi.1013030 and PMC identifier 12064015.
- Licence recorded as CC BY.
- The licence permits redistribution, so the abstract is shown in full and the full text is available from the publisher.
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.
Medical subject headings
- Molecular Docking Simulation