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…mehr
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.
Authoritative and cutting-edge, Rational Drug Design: Methods and Protocols aims to ensure successful results in the further study of this vital field.
Conformational Properties of hIAPP22-29 (NFGAILSS) and Rational Drug Design.- Electronic and Electrostatic Approaches to the Development of Peptide-based Inhibitors of Amylin Aggregation.- In Silico Drug Design: Applications of non-peptide mimetics towards 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 Unlabelled 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 (sR) 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.- Rational Design of MAGL inhibitors.- Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the methyllysine Reader Protein Spindlin1.- Designing Natural Product Hybrids Bearing Triple Antiplatelet Profile and Enhanced Human Plasma Stability.- Pharmacophore Generation and 3D-QSAR Model Development using PHASE.-Design of Drugs by Filtering through ADMET, Physicochemical, and Ligand-Target Flexibility Properties.- Reactions in NMR tubes as Key Weapon in Rational Drug Design.- Application of Multiscale Simulations Tools on GPCRs. An Example with Angiotensin-II type 1 receptor.- Angiotensin II Type 1 Receptor Homology Models: A Comparison between In Silico and the Crystal Structures.
Conformational Properties of hIAPP22-29 (NFGAILSS) and Rational Drug Design.- Electronic and Electrostatic Approaches to the Development of Peptide-based Inhibitors of Amylin Aggregation.- In Silico Drug Design: Applications of non-peptide mimetics towards 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 Unlabelled 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 (sR) 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.- Rational Design of MAGL inhibitors.- Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the methyllysine Reader Protein Spindlin1.- Designing Natural Product Hybrids Bearing Triple Antiplatelet Profile and Enhanced Human Plasma Stability.- Pharmacophore Generation and 3D-QSAR Model Development using PHASE.-Design of Drugs by Filtering through ADMET, Physicochemical, and Ligand-Target Flexibility Properties.- Reactions in NMR tubes as Key Weapon in Rational Drug Design.- Application of Multiscale Simulations Tools on GPCRs. An Example with Angiotensin-II type 1 receptor.- Angiotensin II Type 1 Receptor Homology Models: A Comparison between In Silico and the Crystal Structures.
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