Ligand-protein docking and rational drug design.
Over the past year there have been some interesting and significant advances in computer-based ligand-protein docking techniques and related rational drug-design tools, including flexible ligand docking and better estimation of binding free energies and solvation energies. As a result, the successful use of computational tools to help generate interesting new guide (lead) compounds for targeted receptors is becoming more commonplace.
Lybrand
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TP
University of Washington, Molecular Bioengineering Program, Seattle 98195, USA.
D000465:Algorithms; D003198:Computer Simulation; D018360:Crystallography, X-Ray; D015195:Drug Design; D008024:Ligands; D008968:Molecular Conformation; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry / Q000378:metabolism*; D011955:Receptors, Drug / Q000737:chemistry / Q000378:metabolism*; D012984:Software; D013816:Thermodynamics
D008024:Ligands; D011506:Proteins; D011955:Receptors, Drug