Design, drug

Colman, 1994] Colman, P. Strncture-based drug design. Curr. Opinion Struct. Biol. 4 (1994) 868-874... 

Lebon et al., 1996] Lebon, F., Vinals, C., Feytmans, E., and Durant, F. Computational drug design of new HIV-1 protease inhibitors. Arch. Phys. Biochem. 104 (1996) B44. 

Aqvist, J., Medina, C., Samuelsson, J. -E. A new method for predicting binding affinity in computer-aided drug design. Prot. Eng. 7 (1994) 385-391... 

After approaches to the solution of the major tasks in chemoinformatics have thus been outlined, these methods are put to work in specific applications. Some of these apphcations, such as structure elucidation on the basis of spectral information, reaction prediction, computer-assisted synthesis design or drug design, are presented in Chapter 10. 

The interpretation of molecular surfaces is particularly important wherever molecular interactions, reactions, and properties play a dominant role, such as in drug design or in docking c.xpcrimcnts. 

The molecular surface of receptor site regions cannot be derived from the structure infoi mation of the molecule, bth represents the form ofthe active site of a protein surrounded by a ligand. This surface representation is employed in drug design in order to illustrate the volume of the pocket region or the molecular interaction layers [186. ... 

J. Zupan, J. Gasteiger, Neural Networks in Chemistry and Drug Design. Wiley-VCH, Weinheim, 1999. 

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. 

To understand the recommendations for structure descriptors in order to be able to apply them in QSAR or drug design in conjunction with statistical methods or machine learning techniques. 

Following the similar structure - similar property principle", high-ranked structures in a similarity search are likely to have similar physicochemical and biological properties to those of the target structure. Accordingly, similarity searches play a pivotal role in database searches related to drug design. Some frequently used distance and similarity measures are illustrated in Section 8.2.1. 

Further information about software for computer aided drug design (CADD) is available at the website http //www.netsci.org/Resources/Sojiware/Modeling/CADD/. 

Some Economic Considerations Affecting Drug Design... 

Before we continue with the description of the drug discovery process, we introduce some terms commonly used in drug design and give their definitions ... 

Except for the aforementioned tasks chemoinformatics can contribute to the following fields in drug design ... 

Depending on the information available about the protein structure and the ligands binding to a particular target, four different cases can be distinguished in drug design, as listed in Table 10.4-2. 

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