Welcome to "Molecular Docking" database site.
The "Docking database" site include primary data of molecular docking experiments for different proteins and chemical libraries. Absorption, biodistribution, rate at which is metabolized, excretion and toxicity (ie, ADMET profile) of compounds are availables at "Chemical Libraries" item of the menu.
The aim of molecular docking is to predict the structure of the ligand-receptor complex using computational methods.
AutoDock / Vina
AutoDock Vina uses in its scoring function the AMBER force field, which computes the terms of the contributions of van der Waals interactions, hydrogen bonding, electrostatic interactions, conformational entropy and desolvation.
The DENV virus genome is made of a single-strand of positive-sense (ie, it is directly translated into protein) RNA which is copied in Endoplasmic Reticulum (ER) membrane-associated replication complexes in the host cell.
The NS5 polimerase domain promotes the formation of doble-stranded RNA intermediates, both positive- and negative-sense. Negative-sense strands serve as templates for the DENV RdRp to synthesize new positive-sense genomic RNA.