Quantitative Structure - Activity Relationships relate changes in the chemical structures of the studied compounds to changes in their activities. In the conventional 2D-QSAR the chemical structures are described by appropriate molecular descriptors and correlations with the activities are established using multiple linear regression (MLR)-based techniques.
Proteochemometrics is a QSAR approach designed to deal with sets of ligands binding to sets of related proteins. Both ligands and target proteins are described by appropriate molecular descriptors and enter the X matrix of QSAR. The proteochemometric QSAR model not
only delineates the chemical features of the ligands responsible for their activities but also yields a detailed information about the interactions between ligands and proteins.
Immunoinformatics is part of the bioinformatics and applies the methods
of bioinformatics in the field of immunology. The main subject of immunoinformatics is T-cell and B-cell epitope prediction. Epitope is this part of the foreign
protein that is recognized and interacts with the host proteins. The prediction
of epitopes is the first step of the process of epitope-based vaccine development. As more precise is the epitope prediction as more efficient and less expensive is
the subsequent experimental work.
docking is a method of structure-based drug design that models in silico the interactions between ligands and proteins. Ligands are docked into the binding
site of proteins in different poses and the resulting energies of interaction
are assessed by scoring functions. The lowest energy ligand – protein complex gets the highest score and is ranked first in the list.
Molecular docking techniques are the in silico alternative of the expensive X-ray studies.