It is used for conducting molecular docking studies and quantitatively assessing ligand binding and biological activity.
The original docking algorithm integrated into Lead Finder can be tailored for either quick but less accurate virtual screening applications or slower but more in-depth analyses.
[1] Lead Finder is used by computational and medicinal chemists for drug discovery, as well as pharmacologists and toxicologists involved in silico assessment of ADME-Tox properties.
[2] From a mathematical perspective, ligand docking involves the modelling of a multidimensional surface that describes the free energy associated with protein-ligand binding.
In this scoring function, individual energy contributions are carefully adjusted with empirically derived coefficients tailored to objectives.