The role of structure-based ligand design and molecular modelling in drug discovery.
Structure-based ligand design is a technique that is used in the initial stages of a drug development programme. The role of various computational methods in the characterization of the chemical properties and behaviour of molecular systems is discussed. The determination of the three-dimensional properties of small molecules and macromolecular receptor structures is a core activity in the efforts towards a better understanding of structure-activity relationships.
Tollenaere
J P
JP
Janssen Research Foundation, Beerse, Belgium.
D017076:Computer-Aided Design; D015195:Drug Design; D004346:Drug Information Services; D006801:Humans; D008024:Ligands; D008956:Models, Chemical; D008958:Models, Molecular
D008024:Ligands