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Molecular Design


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Table of Contents

Molecular Objects and Design Objectives - Molecular geometry and surface - Molecular properties - The concept of drug-likeness - Representing molecules as strings Receptor-Ligand Interaction - Thermodynamics of protein-ligand interaction - QSAR: estimating quantitative structure-activity relationships - The biophore concept - Pharmacophores Creating the Design - Rational drug design - Ligand-based design of compound libraries - Transition state analogs - de novo design Virtual Screening - Similarity searching - Pharmacophore-based virtual screening - Molecular docking and scoring - Structure-based vs. ligand-based design - Case study 1: design of Kv1.5 ion channel modulators - Case study 2: virtual screening of a natural-product derived combinatorial library for novel 5-lipoxygenase inhibitors - Case study 3: scaffold de novo design for cannabinoid-1 (CB-1) receptor ligands Secondary design constraints and machine learning - Introduction to Pharmacokinetics - Prodrugs and bioisosters - Machine learning methods - Case study 1: predicting cross-activities of allosteric modulators of metabotropic glutamate receptors (mGluR) - Case study 2: dopamine D3 antagonists and ACE inhbitors

About the Author

Gisbert Schneider is Professor for Chemoinformatics and Bioinformatics at the University of Frankfurt (Germany). He studied Biochemistry, Medicine and Computer Science at the University of Berlin where he also obtained his PhD. He spent postdoctoral terms at the MIT in Cambridge, in Stockholm and Frankfurt before joining Hoffmann-La Roche in Basel. After five years in pharmaceutical research, he became the first Beilstein Professor for Chemoinformatics at the University of Franfurt. In 2006 he won the title "Professor of the Year" in the annual national contest run by the journal "Unicum". Karl-Heinz Baringhaus is the Head of Computational Chemistry at Aventis Pharma in Frankfurt (Germany). He studied Chemistry at the University of Munster where he also obtained his PhD degree. After a postdoctoral term at Stanford University he joined the Hoechst AG, where he was appointed head of Molecular Modeling and Computational Chemistry.


"This book provides a brilliant first access to the interdisciplinary field of molecular design. ...a "must have"." Journal of Chemical Information and Modeling

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