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Bioisosteric replacement of substituents, ring atoms, linkers, and other groups aims to generate chemical substitutes with related biological properties, in the hope that the new analogues may have somewhat better properties. Such replacements are the toolbox of medicinal chemists to optimize their lead structures with respect to lipophilicity, solubility, activity, selectivity, absorption, metabolism, and lack of toxic and other side effects. Whenever an analogue with some improved properties is observed, the new compound is taken as the starting point for further modification. In this evolutionary procedure, either a preclinical or a clinical candidate results or the project has to be terminated, without success. Whereas the whole process quite often follows a trial and error procedure, certain empirical rules developed in medicinal chemistry. Very simple ones are, for example, the replacement of a hydrogen atom in the para-position of a benzene ring, to avoid rapid metabolic degradation, or, on the other hand, the introduction of an aromatic methyl group instead of a chlorine atom, to avoid too long biological half-life. More sophisticated rules exist for modification of the ligands of certain targets, for example, proteases or kinases. The organization of this book follows a logical sequence, starting with Part One on the principles of bioisosterism, including an introductory chapter, and chapters on classical bioisosteres in medicinal chemistry and the logical but often surprising consequences of bioisosteric replacement. Part Two presents a database on bioisosteres and bioanalogues and discusses the search for bioisosteres, using the Cambridge Structure Database of 3D structures of small molecules, as well as the mining of bioisosteric pairs. Part Three presents methods to identify bioisosteres under the aspect of physicochemical properties, molecular topology, molecular shape, and protein 3D structures. Part Four describes a computer program for drug design, using medicinal chemistry rules, discusses the bioisosteric modification of a receptor antagonist, and ends with a concluding chapter on perspectives from medicinal chemistry. Whereas some reviews on bioisosteres are found in the literature, as well as chapters in medicinal chemistry books, no dedicated monograph on bioisosteres has been published so far. Thus, we are very grateful to Nathan Brown for editing such a book, which will help novices in the field as well as experienced scientists to manage lead structure optimization in an even more rational manner. In addition, we are very much indebted to Frank Weinreich and Heike Nöthe, both at Wiley-VCH. Their support and ongoing engagement, not only for this book but also for the whole series ‘‘Methods and Principles in Medicinal Chemistry,’’ adds to the success of this excellent collection of monographs on various topics, all related to drug research. |
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