In the field of molecular modeling, docking could be a method that helps in predicting the preferred orientation of one molecule to a second one to make a stable complex. Information of the preferred orientation consecutively may well also be used to predict the strength of association or binding affinity between two molecules exploiting for instance scoring functions. The associations among biologically relevant molecules like proteins, nucleic acids, carbohydrates, and lipids play a vital role in signal transduction. Additionally, the relative orientation of the two interacting partners might have an effect on the kind of signal formed (e.g., agonism vs antagonism). Thus docking is helpful for predicting both the strength and kind of signal made. Docking is frequently used to predict the binding orientation of small molecule drug candidates to their macromolecule targets so as to successively predict the affinity and activity of the tiny molecule. Therefore docking plays a very imperative role within the rational style of drugs. Given the biological and pharmaceutical significance of molecular docking, substantial efforts are intended for improving the strategies used to predict docking.
Last date updated on June, 2021