Pharmacophores & pharmacophore searches (Methods and principles in medicinal chemistry/volume 32)

This handbook is the first to address the practical aspects of this novel method. It provides a complete overview of the field and progresses 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 pharmcophores 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.

INTRODUCTION. Historical Overview. LIGAND-BASED APPROACHES. Pharmacophore Model Generation Software Tools. Alignment-free Pharmacophore Patterns. Theory and Applications from Large-scale Virtual Screening to Data Analysis. Concept and Application of Pseudoreceptors. Pharmacophores from Macromolecular Complexes with LigandScout. GRID-based Pharmacophore Models. "Hot Spot" Analysis of Protein-binding Sites as a Prerequisite for Structure-based Virtual Screening and Lead Optimization. Application of Pharmacophore Fingerprints to Structure-based Design and Data Mining. SIFt: analysis, Organization and Database Mining for Protein Inhibitor Complexes. Application of Structure-based Alignment Methods for 3D QSAR Analyses. PHARMACOPHORES FOR HIT IDENTIFICATION AND LEAD PROFILING: APPLICATIONS AND VALIDATION. Application of Pharmacophore Models in Clinical Chemistry. GPCR Anti-target Modeling: Pharmacophore Models to Avoid GPCR-mediated Side-effects. Pharmacophores for Human ADME/Tox-related Proteins. Are you sure you have a good model?