Molecular Docking: Applications and Its Challenges

H L Kulkarni


Molecular Docking is the computational modeling of the structure of complexes formed by two or more interrelating molecules. The aim of molecular docking is the prediction of the three-dimensional structures of importance. Molecular docking is a kind of bioinformatic modeling which includes the interaction of two or more molecules to give the constant adduct. Depending upon binding properties of ligand and target, it predicts the three-dimensional structure of any complex. Molecular docking produces various possible adduct structures that are ranked and grouped together using scoring function in the software. In spite of all possible approaches, ligand chemistry (tautomerism and ionization), receptor flexibility (single conformation of rigid receptor) and scoring function (differentiate true binding mode) still persisted the challenge. The vital aspects of molecular docking in its applications and challenges are briefly discussed in this article.

Keywords: docking, conformation, ligand, receptor, optimization

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