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

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Abstract

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.

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Authors and Affiliations

  1. Janssen Research Foundation, 2340, Beerse, Belgium

    J. P. Tollenaere

  2. Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Utrecht University, P.O. Box 80082, 3508 TB, Utrech, The Netherlands

    J. P. Tollenaere

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  1. J. P. Tollenaere
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Tollenaere, J.P. The role of structure-based ligand design and molecular modelling in drug discovery. Pharm World Sci 18, 56–62 (1996). https://doi.org/10.1007/BF00579706

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