Pharmacy World and Science

, Volume 18, Issue 2, pp 56-62

First online:

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

  • J. P. TollenaereAffiliated withJanssen Research FoundationDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Utrecht University

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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.


Computer graphics Databases Drug design Molecular conformation Nuclear magnetic resonance Receptors Structure-activity relationship X-ray diffraction