Computational Drug Discovery and Design
Humana Press Inc. (Verlag)
978-1-4939-7755-0 (ISBN)
Authoritative and cutting-edge, Computational Drug Discovery and Design aims to provide protocols for the use of bioinformatics tools in drug discovery and design.
Computer-Aided Drug Design – An Overview.- Prediction of Human Drug Targets and their Interactions Using Machine Learning Methods: Current and Future Perspectives.- Practices in Molecular Docking and Structure-based Virtual Screening.- Phylogenetic and Conservation Based Approaches to Predict Protein Functional Sites.- De novo design of Ligands using Computational Methods.- Molecular Dynamics Simulation and the Prediction of Druggable Binding Sites.- Virtual Ligand Screening using PL-PatchSurfer2, a Molecular Surface-based Protein-ligand Docking Method.- Fragment Based Ligand Designing.- Molecular Dynamics as a Tool for Virtual Ligand Screening.- Building Molecular Interaction Networks from Microarray Data for Drug Target Screening.- Absolute Alchemical Free Energy Calculations for Ligand Binding.- Evaluation of Protein-ligand Docking by Cyscore.- Molecular Dynamics Simulations of Protein-drug Complexes: A Computational Protocol for Investigating the Interactions of Small-Molecule Therapeutics with Biological Targets and Biosensors.- Prediction and Optimization of Pharmacokinetic and Toxicity Properties of the Ligand.- Protein-protein Docking in Drug Design and Discovery.- Automated Inference of Chemical Discriminants of Biological Activity.- Computational Exploration of Conformational Transitions in Protein Drug Targets.- Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design.- Calculation of Thermodynamic Properties of Bound Water Molecules.- Enhanced Molecular Dynamics Methods Applied to Drug Design Projects.- AGGRESCAN3D: Towards the Prediction of the Aggregation Propensities of Protein Structures.- Computational Analysis of Solvent Inclusion in Docking Studies of Protein-glycosaminoglycan Systems.- Understanding G Protein-Coupled Receptor Allostery via Molecular Dynamics Simulations: Implications for Drug Discovery.- Identification of Potential Microrna Biomarkers by Meta-analysis.
Erscheinungsdatum | 11.04.2018 |
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Reihe/Serie | Methods in Molecular Biology ; 1762 |
Zusatzinfo | 108 Illustrations, color; 54 Illustrations, black and white; XII, 488 p. 162 illus., 108 illus. in color. |
Verlagsort | Totowa, NJ |
Sprache | englisch |
Maße | 178 x 254 mm |
Themenwelt | Medizin / Pharmazie ► Medizinische Fachgebiete ► Pharmakologie / Pharmakotherapie |
Medizin / Pharmazie ► Pharmazie | |
Schlagworte | Binding site prediction • computer-aided drug design • Computer-based methodologies • Drug target identification • Pharmaceutical development |
ISBN-10 | 1-4939-7755-5 / 1493977555 |
ISBN-13 | 978-1-4939-7755-0 / 9781493977550 |
Zustand | Neuware |
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