SHIFT TO AN ERA OF MOLECULAR DOCKING | Experiome
The area of molecular docking has grown in popularity over the last three decades as structural molecular biology and structure-based drug discovery have become pivotal with time. The tremendous increase in the availability and power of computers, as well as the increased ease of access to small chemical and protein databases, have considerably aided it. The purpose of automated molecular docking software is to comprehend and predict molecular recognition on both a structural and energetic level, predicting binding affinity. Molecular docking is most commonly done between a small molecule and a macromolecule target. Although ligand–protein docking is commonly used, protein–protein docking is gaining popularity. Biotech Course Structure–activity studies, lead optimization, virtual screening for potential leads, providing binding hypotheses to aid predictions for mutagenesis studies, assisting x-ray crystallography in the fitting of substrates and inhibitors to electron density, chemical...