Carbohydrates and drug discovery--the role of computer simulation.
Recent advances in the molecular modelling of carbohydrates have brought this technique to a level comparable with that of protein and nucleic acid simulations. After a brief introduction to the techniques used in the computer simulation of carbohydrates and carbohydrate interactions, an overview of applications in the field of carbohydrate-related drug discovery is presented.
Grootenhuis
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Scientific Development Group, Organon International B.V., Oss, The Netherlands.
van Boeckel
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Haasnoot
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CA
D000990:Antithrombin III / Q000737:chemistry; D001665:Binding Sites; D001709:Biotechnology; D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D002241:Carbohydrates / Q000737:chemistry*; D003198:Computer Simulation; D015195:Drug Design; D006023:Glycoproteins / Q000737:chemistry; D006493:Heparin / Q000737:chemistry; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009844:Oligosaccharides / Q000737:chemistry; D013816:Thermodynamics
D002241:Carbohydrates; D006023:Glycoproteins; C069688:ORG 31550; D009844:Oligosaccharides; D000990:Antithrombin III; D006493:Heparin