Protein-Ligand Docking

Profacgen makes use of the most state-of-the-art protein–ligand docking software tools to predict the position and orientation of a ligand when it is bound to a protein receptor by calculating the site, geometry and energy. The process of docking a ligand to a binding site mimics the natural course of interaction of the ligand and its receptor via the lowest energy pathway. Typically our modeling procedures starts with a target of known structure, such as a crystallographic structure of a protein of interest. Docking is then used to predict the bound conformation and binding free energy of small molecules to the target. Every docking protocol can be described as a combination of a search algorithm and a scoring function. The search algorithm generates a large number of poses of a small molecule in the binding site, allowing the degrees of freedom of the protein–ligand system to be sampled sufficiently as to include the true binding modes. The scoring function calculates the score or binding affinity of a particular pose, which represents the thermodynamics of interaction of the protein–ligand system, in order to distinguish the true binding modes from all the others explored, and to rank them accordingly.

		From	To	From	To	From	To
Monday	Open
Tuesday	Open
Wednesday	Open
Thursday	Open
Friday	Open
Saturday	Open
Sunday	Open