Approaches to drug design

T. Clark, Quantum chemoinformatics an oxymoron (Part 2), in Rational Approaches to Drug Design, H.-D. Holtje, W. Sippl (Eds.), Prous Science, Barcelona, 2001, pp. 29-40. 

Waszkowycz B. Structure-based approaches to drug design and virtual screening. Curr Opin Drug Discov Dev 2002 5 407-13. 

Of interest is a nonmathematical approach to drug design proposed by Topliss and Topliss and Martin. This concept is based on the fundamental approach of the Hansch concept, namely, that a particular sub-... 

Taghavi-Moghadam, S., Kleemann, A., Golbig, K. G., Microreaction technology as a novel approach to drug design, process de-... 

Verloop A (1987) The sterimol approach to drug design. Marcel Dekker, New York... 

Ritchie, T. Rapid visualization of bioavailability potential using simple radar, plots. Current Edge Approaches to Drug Design, 2004, March, http //www. rscmodelling.org/CEAtoD D / RitchieRadar.ppt. 

R. P. New approaches to drug design and delivery based on drug-membrane interactions. Drug Des. Deliv. 1991, 7, 75-118. 

A. Verloop, The STERIMOL Approach to Drug Design. Marcel Dekker, New York, 1987. L.B. Kier and L.H. Hall, Molecular Connectivity in Structure-Activity Analysis. Wiley, New York, 1986. 

C. L. Brooks and S. H. Fleischman, A theoretical approach to drug design. 1. Relative... 

Bohm, H.-J. (2001) Progress in structure-based library design. In Rational approaches to drug design Proceedings of the 13th European Symposium on QSAR, Holtje, H.-D. and Sippl, W. (eds.), Prous Science, Barcelona, pp. 367-371. 

In the enkephalin studies we began to see how theoretical techniques can be used to generate conformations of related molecules. With the results from GnRH and vasopressin we saw how flexible these molecules are and how the conformational fluctuations and dynamics of these molecules can be studied. We also saw how the relative stabilities of conformations of a molecular fragment can be influenced by conformational constraints of the whole molecule. In the following section we will present some ideas on how these calculations can be incorporated into a conformational based approach to drug design. 

This rational approach to drug design has been adopted in developing a specific inhibitor of the human cellular enzyme, purine nucleoside phosphorylase (PNP). PNP functions in the purine salvage pathway, catalysing the reversible reaction shown below ... 

A. Verloop (1987). The STERIMOL Approach to Drug Design. New York Marcel Dekker. 

C13 A. Klamt and F. Eckert, COSMO-RS A novel way from quantum chemistry to free energy, solubility, and general QSAR-descrip-tors for partitioning. In Rational Approaches to Drug Design, Prous Science, Barcelona, 2001. 

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