Rational Drug Design Thomas Mavromoustakos 149399347X‎ 9781493993475

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Product details:

• ISBN-10 ‏ : ‎ 149399347X
• ISBN-13 ‏ : ‎ 9781493993475
• Author: Thomas Mavromoustakos

This volume covers several aspects of rational drug design, such as synthesis of novel bioactive drugs; development and application of new methodologies; computational methods valuable for the establishment of new approaches in drug discovery; and the effects of physical-chemical and ADMET properties of the designed potential drugs. Chapters guide readers through amyloid deposits, Saturation Transfer Difference (STD) NMR, methods on bioguided design, the importance of lipophilicity in drug design, ADMET, FRET, structural biology, and homology modeling. Written in the highly successful Methods in Molecular Biology series format, chapters include introductions to their respective topics, lists of the necessary materials and reagents, step-by-step, readily reproducible laboratory protocols, and tips on troubleshooting and avoiding known pitfalls.

Table of contents:

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

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

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

Binding Moiety Mapping by Saturation Transfer Difference NMR

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

Rational Drug Design Using Integrative Structural Biology

Enalos+ KNIME Nodes: New Cheminformatics Tools for Drug Discovery

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

A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity

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

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

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

Exploring Polypharmacology in Drug Design

Development of Nuclear Receptor Modulators

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

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

Supervised Molecular Dynamics (SuMD) Approaches in Drug Design

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

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

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