Structure lead finding

Pharmacognosy, the study of plant products with medicinal properties, has contributed many structural leads to drug development. Although findings have in recent years been less frequent this discipline... 

Fig. 19.11 Scheme for a structure-based biophysical screening for lead finding. 

Theoretical calculations can also provide physicochemical data, which can be used as an input for 3D-QSAR correlation studies [134,141]. There is a current trend in the area of lead-finding in the pharmaceutical industry to use calculations to set up computer search profiles to be used in the screening of large structural databases, such as the chemical suppliers databases and the internal company databases. 

Han van de Waterbeemd, Bernard Testa, and Gerd Folkers, Computer-Assisted Lead Finding and Optimization. Current Tools for Medicinal Chemistry, in European Symposium on Quantitative Structure-Activity Relationships, Vol. 11, Wiley-VCH, Weinheim, 1997. 

Without the constraints imposed by pre-existing lead structures, identified from the conventional compound sources, like corporate collections or natural extracts, the design of combinatorial libraries for lead finding (discovery libraries) may concentrate on the generation of highly diverse molecules with... 

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