Check articles published in your subject/topics and choose the nearest article to see the analysis and modeling reported. Usually, this kind of modeling establishes all the hypothetical questions based on the characteristics and functional estimations. This depends on the end result you are looking for. The addition of the functional efficiency of the site and the ligand intended for docking are matched in the modeling to provide a theoretical outlook, requirements, specifications, and energy and other physical parameters contribution in estimating the bioaction you are looking for. Plenty, in thousands, such articles are available.

Such papers are usually published in predatory journals. However, docking can be used in a valid study to rationalize experimental results obtained.

Dmitri Kireev

What do you mean by predatory journals? Any examples please.

Rajiv Lakkaniga I mean open access journals in which collecting publication fees trumps thoroughness of peer-reviewing. In general, they have impact factor below one. Some enthusiasts and institutions maintain explicit lists of predatory journals: https://guides.library.yale.edu/c.php?g=296124&p=1973764.

Dmitri Kireev

Thank you.

Thanks to all