title: Carbohydrates and drug discovery--the role of computer simulation.
abstract: 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.
authors.affiliation: Scientific Development Group, Organon International B.V., Oss, The Netherlands.
authors.forename: P D
authors.initials: PD
authors.lastname: Grootenhuis
authors.forename: C A
authors.initials: CA
authors.lastname: van Boeckel
authors.forename: C A
authors.initials: CA
authors.lastname: Haasnoot
mesh_terms: 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
chemical_list: D002241:Carbohydrates; D006023:Glycoproteins; C069688:ORG 31550; D009844:Oligosaccharides; D000990:Antithrombin III; D006493:Heparin