Based Methods in Drug Discovery

This chapter consists of four main sections. The first provides an overall description of the process of contemporary protein structure determination by X-ray crystallography and summarizes the current computational requirements. This is followed by a summary and examples of the use of structure-based methods in drug discovery. The third section reviews the key developments in computer hardware and computational methods that have supported the development and application of X-ray crystallography over the past forty or so years. The final section outlines the areas in which improved... 

Automated sample preparation is commonplace in the drug discovery laboratory with biological fluid samples such as plasma, serum, bile, or urine [26,31], The primary goal for sample preparation with LC-MS-based methods in drug discovery is to separate the drug and/or metabolites from the endogenous materials in the sample matrix (e.g., proteins, salts, and metabolic by-products). 

Jahnke, W., Erlanson, D.A. (Eds) Fragment-Based Approaches in Drug Discovery. Vol 34 in series Methods and Principles in Medicinal Chemistry (Series Eds R. Mannhold, H. Kubinyi, G. Folkers). Weinheim, Germany Wiley-VCH 2006. 

D. A. Erlanson, M.D. Ballinger and J.A. Wells, Tethering, in Fragment-based Approaches in Drug Discovery (ed. W. Jahnke and D.A. Erlanson), Methods and Principles in Medicinal Chemistry, Vol. 34, Wiley-VCH Verlag GmbH, Weinheim, pp. 285-310 (2006). 

One of the most prominent class of multicomponent reactions involves the use of isocyanides [5] and many synthetic methods have been developed to access heterocycles from isocyanide-based chemistry [6, 7]. There are a number of reviews covering the applications of isocyanide-based MCRs in drug discovery [8, 9]. fii this review, we will focus on the most recent developments in the field. 

Jahnke W, Erlanson DA (eds) (2006) Fragment-based approaches in drug discovery. Methods and principles in medicinal chemistry, vol 34. Wiley-VCH, Weinheim, Germany... 

Pozzan, A. Molecular descriptors and methods for ligand based virmal high throughput screening in drug discovery. Curr. Pharm. Des. 2006, 12, 2099-2110. 

Veber, D. F. and Cummings, M. D. (2004). Structure-based design of cathepsin K inhibitors. In Protein Crystallography in Drug Discovery. Methods and Principles in Medicinal Chemistry, Babine, R. E. and Abdel-Meguid, S. S., eds, Vol. 20, Wiley-VCH, p. 127-146. 

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