, Volume 18, Issue 2, pp 56-62

The role of structure-based ligand design and molecular modelling in drug discovery

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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.