Buy custom Enrichment Of Virtual Ligand Screening Hit Discovery By Pre-Screening With Autodock 4.0
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Science
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| Number of pages / Number of words: |
4 / 1092 |
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2002). Thus, flexible docking is performed to model torsional and rotational bonds in the ligands to allow the ligand to generate many different conformations within the protein’s binding pocket. A combination of factors governs the binding affinity and the geometrical protein-ligand conformations; the free energies of these steric, electrostatic and hydrophobic interactions together define the binding configurations of the bound ligand (Westhead et al...
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1997). The fine balance between the free and solvated ligands and their folded states together with their many possible orientations make molecular docking a difficult optimization problem (Tao and Lai, 2001).
An optimal docking function aims for a balance between the need to obtain an ultimate robust and selective result ligand set and the desire to keep the overall computation time and complexity reasonably efficient...
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Enrichment Of Virtual Ligand Screening Hit Discovery By Pre-Screening With Autodock 4.0
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