Short description This first introductory-level textbook on molecular design is aimed at students and scientists using computer-based methods to design and analyze small molecules such as drugs, enzyme inhibitors, probes and markers for biomolecules.
From the 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
