Abstract
One of the key challenges facing the medicinal chemist is converting data obtained from X-ray crystallography, biological screening, and mechanism studies into ideas for new synthetic targets. To develop these new targets, two problems must be solved. First, a pharmacophore model representing the 3-D arrangement of the functional groups required for biological activity must be developed. Then, a molecular framework must be found which can position these functional groups in the proper 3-D orientation. This paper reviews our approaches to developing pharmacophore models and how these models can be used as input for searching 3-D databases to find desirable molecular ‘frameworks’. Our 3-D searching is done using the GEOSTAT software from the Cambridge Crystallographic Data Centre and Molecular Design Limited’s MACCS-3D software. Results for several pharmacophores will be used to illustrate how the technique can be used to develop novel synthetic targets.
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© 1993 Springer-Verlag Berlin Heidelberg
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Ripka, W.C., Eyermann, C.J. (1993). Using 3-D Similarity Searching to Develop Synthetic Targets. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_27
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DOI: https://doi.org/10.1007/978-3-642-78027-1_27
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-78029-5
Online ISBN: 978-3-642-78027-1
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