Pharmacophores and Pharmacophore Searches / Methods and Principles in Medicinal Chemistry Bd.32 (PDF)

In their search for new drugs, medicinal chemists are trying to pinpoint and optimize only the active part of a pharmaceutical substance, without interference from other parts of the molecule. The "pharmacophore" is a virtual representation of the active part of a drug that enables them to do just that. Once identified, pharmacophores can then be used for the screening of drug libraries and drug targets to find novel active substances that can be developed into drugs.
This handbook is the first to address the practical aspects of this novel method. It provides a complete overview of the field, progressing from general considerations to real life scenarios in drug discovery research.
Starting with an introductory historical overview, the authors move on to discuss ligand-based approaches, including 3D pharmacophores and 4D QSAR, as well as the concept and application of pseudoreceptors. The next section on structure-based approaches includes pharmacophores from ligand-protein complexes, FLIP and 3D protein-ligand binding interactions. The whole is rounded off with a complete section devoted to applications and examples, including modeling of ADME properties.
With its critical evaluation of pharmacophore-based strategies, this book represents a valuable aid for project leaders and decision-makers in the pharmaceutical industry, as well as pharmacologists, and medicinal and organic chemists.