Molecular docking is the most commonly used technique in the modern drug discovery process where computational approaches involving docking algorithms are used to dock small molecules into macromolecular target structures. Over the recent years several evaluation studies have been reported by independent scientists comparing the performance of the docking programs by using default 'black box' p...

Molecular docking software is mainly used in drug development. offers a wide range of useful techniques for the creation and analysis pharmaceuticals. Before now, predicting target receptor was extremely challenging however, protein with ligand straightforward dependable procedure presently binding affinity designed. To see molecule's three-dimensional structure, variety tools have been created...

Crystallization of protein-protein complexes can often be problematic and therefore computational structural models are often relied on. Such models are often generated using protein-protein docking algorithms, where one of the main challenges is selecting which of several thousand potential predictions represents the most near-native complex. We have developed a novel technique that involves t...

acridine derivatives, especially 1,8-dioxo-9-aryl-decahydroacridine represent significant scaffolds in medicinal chemistry. given the biological properties of such products which are used in drug development, they need to have appropriate carrier. proteins are generally used as helpful tools in drug delivery. consequently, molecular docking between these compounds and bovine serum albumin (bsa)...

The idea in molecular docking is to design pharmaceuticals computationally by identifying potential drug candidates targeted against proteins. The candidates can be found using a docking algorithm that tries to identify the bound conformation of a small molecule ligand to a macromolecular target at its active site, which is the region of an enzyme where natural substrate binds. Mathematically, ...