Computational Drug Discovery and Design

Inbunden, Engelska, 2018

Del i serien Methods in Molecular Biology

1 419 kr

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Beskrivning

Chapters guide readers through techniques of the available computational tools, developing prediction models for drug target prediction and de novo design of ligands, structure based drug designing, fragment-based drug designing, molecular docking, and scoring functions for assessing protein-ligand docking protocols.

Produktinformation

Utgivningsdatum:2018-03-29
Mått:178 x 254 x 33 mm
Vikt:1 128 g
Format:Inbunden
Språk:Engelska
Serie:Methods in Molecular Biology
Antal sidor:488
Förlag:Humana Press Inc.
ISBN:9781493977550

Utforska kategorier

Farmakologi inom Medicin

Innehållsförteckning

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.