Rational drug design : methods and protocols / edited by Thomas Mavromoustakos and Tahsin F. Kellici.
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 propertie...
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Full Text (via Springer) |
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| Format: | Electronic eBook |
| Language: | English |
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New York :
Humana Press : Springer,
[2018]
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| Series: | Springer protocols (Series)
Methods in molecular biology (Clifton, N.J.) ; v. 1824. |
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Table of Contents:
- 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 (?R) 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.
- 1. Conformational Properties of hIAPP22-29 (NFGAILSS) and Rational Drug Design Panagiotis Lagarias, Youness Elkhou, Jason Vedad, Adam Profit, Tahsin F. Kellici, Antonios Kolocouris, Ruel Desamero, and Thomas Mavromoustakos 2. Electronic and Electrostatic Approaches to the Development of Peptide-based Inhibitors of Amylin Aggregation Adam A. Profit and Ruel Z.B. Desamero 3. In Silico Drug Design: Applications of non-peptide mimetics towards the Immunotherapy of Multiple Sclerosis Haralambos Tzoupis and Theodore Tselios 4. Binding Moiety Mapping by Saturation Transfer Difference NMR Jeffrey R. Brender, Janarthanan Krishnamoorthy, Anirban Ghosh, and Anirban Bhunia 5. Protein Ligand Docking in Drug Design: Performance Assessment and Binding-Pose Selection Flavio Ballante 6. Rational Drug Design using Integrative Structural Biology Magda S. Chegkazi, Michael Mamais, Anastasia I. Sotiropoulou, and Evangelia D. Chrysina 7. Enalos+Knime Nodes: New Cheminformatics Tools for Drug Discovery Dimitra-Danai Varsou, Spyridon Nikolakopoulos, Andreas Tsoumanis, Georgia Melagraki, and Antreas Afantitis 8. Bioguided Design of Trypanosomicidal Compounds: A Successful Strategy in Drug Discovery Guzmán Ignacio Álvarez Touron 9. A Hybrid Virtual Screening Protocol Based on Binding Mode Similarity Andrew Anighoro and Jürgen Bajorath 10. Single Step Determination of Unlabelled Compound Kinetics Using a Competition Association Binding Method Employing Time-resolved FRET David A. Sykes and Steven J. Charlton 11. Dynamic Undocking: A Novel Method for Structure-based Drug Discovery Maciej Majewski, Sergio Ruiz-Carmona, and Xavier Barril 12. The impact of Lipophilicity in Drug Discovery
- Rapid Measurements by Means of Reversed Phase HPLC Constantinos Giaginis, Fotios Tsopelas, and Anna Tsantili-Kakoulidou 13. Exploring Polypharmacology in Drug Design Patricia Saenz-Méndez and Leif A. Eriksson 14. Development of Nuclear Receptor Modulators Simone Schierle and Daniel Merk 15. In silico Screening of Compound Libraries using a Consensus of Orthogonal Methodologies Vassilios Myrianthopoulos, Georgios Lamprinidis and Emmanuel Mikros 16. Insights in Organometallic Synthesis of Various Adamantane Derivatives with Sigma Receptor (σR) Binding Affinity and Antiproliferative / Anticancer Activity Ioannis Papanastasiou 17. Supervised Molecular Dynamics (SuMD) Approaches in Drug Design Davide Sabbadin, Veronica Salmaso, Mattia Sturlese, and Stefano Moro 18. Lead Identification through the Synergistic Action of Biomolecular NMR and in Silico Methodologies Konstantinos D. Marousis, Aikaterini C. Tsika, Maria Birkou, Minos-Timotheos Matsoukas, and Georgios A. Spyroulias 19. The use of Dynamic Pharmacophore in Computer Aided Hit Discovery: A Case Study Ugo Perricone, Marcus Wieder, Thomas Seidel, Thierry Langer, and Alessandro Padova 20. Rational Design of MAGL inhibitors Carlotta Granchi, Flavio Rizzolio, Isabella Caligiuri, Marco Macchia, Adriano Martinelli, Filippo Minutolo, and Tiziano Tuccinardi 21. Application of Virtual Screening Approaches for the Identification of Small Molecule Inhibitors of the Methyllysine Reader Protein Spindlin1 Chiara Luise and Dina Robaa 22. Designing Natural Product Hybrids Bearing Triple Antiplatelet Profile and Enhanced Human Plasma Stability Antonis Tsiailanis, Maria Tsoumani, Evgenios Stylos, Maria V. Chatziathanasiadou, Tahsin Kellici, Thomas Mavromoustakos, Alexandros D. Tselepis, and Andreas G. Tzakos 23. Pharmacophore Generation and 3D-QSAR Model Development using PHASE Eleni Vrontaki and Antonios Kolokouris 24. Design of Drugs by Filtering through ADMET, Physicochemical, and Ligand-Target Flexibility Properties Marlet Martínez-Archundia, Martiniano Bello, and Jose Correa-Basurto 25. Reactions in NMR tubes as Key Weapon in Rational Drug Design Dimitrios Ntountaniotis 26. Application of Multiscale Simulations Tools on GPCRs. An Example with Angiotensin-II type 1 Receptor Ismail Erol, Busecan Aksoydan, Isik Kantarcioglu, and Serdar Durdagi 27. Angiotensin II Type 1 Receptor Homology Models: A Comparison between In Silico and the Crystal Structures Tahsin F. Kellici.