Docking allows the scientist to virtually screen a database of compounds and predict the strongest binders based on various scoring functions. It explores ways in which two molecules, such as drugs and an enzyme receptors fits together and dock to each other as well. The molecules binding to a receptor, inhibit its function, and thus act as drug. The drug derivatives and receptor complexes can be identified via docking and their relative stabilities were evaluated using molecular dynamics and their binding affinities, using free energy simulations. Vs Prakash N, Molecular Docking Studies of Antimalarial Drugs for Malaria. The journal focuses on all fields of drug design including drug discovery, drug design by rational approach, target-based design, drug synthesis, drug metabolism, structure-based drug design, molecular modeling, ligand-based interaction, development of the generic drug, in silico chemoinformatics and bioinformatics technologies, receptor agonist/antagonist, protease substrate/inhibitor, peptidomimetic.
Last date updated on July, 2014