Rational Drug Design

Chapter 1 Molecular Dynamics Simulations on the Bioactive Molecule of hIAPP22–29 (NFGAILSS) and Rational Drug Design

Chapter 2 Development of Peptide-Based Inhibitors of Amylin Aggregation Employing Aromatic and Electrostatic Repulsion

Chapter 3 In Silico Drug Design: Non-peptide Mimetics for the Immunotherapy of Multiple Sclerosis

Chapter 4 Binding Moiety Mapping by Saturation Transfer Difference NMR

Chapter 5 Protein-Ligand Docking in Drug Design: Performance Assessment and Binding-Pose Selection

Chapter 6 Rational Drug Design Using Integrative Structural Biology

Chapter 7 Enalos+ KNIME Nodes: New Cheminformatics Tools for Drug Discovery

Chapter 8 Bioguided Design of Trypanosomicidal Compounds: A Successful Strategy in Drug Discovery

Chapter 9 A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity

Chapter 10 Single Step Determination of Unlabeled Compound Kinetics Using a Competition Association Binding Method Employing Time-Resolved FRET

Chapter 11 Dynamic Undocking: A Novel Method for Structure-Based Drug Discovery

Chapter 12 The Impact of Lipophilicity in Drug Discovery: Rapid Measurements by Means of Reversed-Phase HPLC

Chapter 13 Exploring Polypharmacology in Drug Design

Chapter 14 Development of Nuclear Receptor Modulators

Chapter 15 In Silico Screening of Compound Libraries Using a Consensus of Orthogonal Methodologies

Chapter 16 Insights in Organometallic Synthesis of Various Adamantane Derivatives with Sigma Receptor-Binding Affinity and Antiproliferative/Anticancer Activity

Chapter 17 Supervised Molecular Dynamics (SuMD) Approaches in Drug Design

Chapter 18 Lead Identification Through the Synergistic Action of Biomolecular NMR and In Silico Methodologies

Chapter 19 The Use of Dynamic Pharmacophore in Computer-Aided Hit Discovery: A Case Study

Chapter 20 Rational Development of MAGL Inhibitors

Chapter 21 Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1

Chapter 22 Designing Natural Product Hybrids Bearing Triple Antiplatelet Profile and Evaluating Their Human Plasma Stability

Chapter 23 Pharmacophore Generation and 3D-QSAR Model Development Using PHASE

Chapter 24 Design of Drugs by Filtering Through ADMET, Physicochemical and Ligand-Target Flexibility Properties

Chapter 25 Reactions in NMR Tubes as Key Weapon in Rational Drug Design

Chapter 26 Application of Multiscale Simulation Tools on GPCRs. An Example with Angiotensin II Type 1 Receptor

Chapter 27 Angiotensin II Type 1 Receptor Homology Models: A Comparison Between In Silico and the Crystal Structures