Computational Drug Discovery, 2 Teile

Methods and Applications

Computational Drug Discovery, 2 Teile

Methods and Applications

309,00 €*

in Vorbereitung

Provide readers with an overview of modern technologies, emphasizing AI for drug discovery.

PrefaceVolume 1:PART I. MOLECULAR DYNAMICS AND RELATED METHODS IN DRUG DISCOVERYBinding Free Energy Calculations in Drug DiscoveryGaussian Accelerated Molecular Dynamics in Drug DiscoveryMD Simulations for Drug-Target (Un)Binding KineticsSolvation Thermodynamics and its Competitive Saturation as a Paradigm of Co-Solvent MethodsPART II. QUANTUM MECHANICS APPLICATION FOR DRUG DISCOVERYQM/MM Approaches for Structure Based Drug Design: Techniques and ApplicationsRecent Advances in Practical Quantum Mechanics and Mixed-QM/MM Driven X-Ray Crystallography and Cryo-Electron Microscopy (Cryo-EM) and their Impact on Structure-Based Drug DiscoveryQuantum-Mechanical Analyses of Interactions for Biochemical ApplicationsPART III. ARTIFICIAL INTELLIGENCE IN PRE-CLINICAL DRUG DISCOVERYThe Role of Computer Aided Drug Design in Drug Discovery - An IntroductionAI-Based Protein Structure Predictions and their Implications in Drug DiscoveryDeep Learning for the Structure-Based Binding Free Energy Prediction of Small Molecule LigandsUsing Artificial Intelligence for the De Novo Drug Design and RetrosynthesisReliability and Applicability Assessment for Machine Learning ModelsVolume 2:PART IV. CHEMICAL SPACE AND KNOWLEDGE BASED DRUG DISCOVERYEnumerable Libraries and Accessible Chemical SpaceNavigating Chemical SpaceVisualization, Exploration, and Screening of Chemical Space in Drug DiscoverySAR Knowledge Based for Driving Drug DiscoveryCambridge Structural Database (CSD) - Drug Discovery through Data Mining and Knowledge Based ToolsPART V. STRUCTURE-BASED VIRTUAL SCREENING USING DOCKINGStructure-Based Ultra-Large Scale Virtual ScreeningsCommunity Benchmarking Exercises for Docking and ScoringPART VI. IN SILICO ADMET MODELLINGAdvances in the Application of In Silico ADMET Models - An Industry PerspectivePART VII. COMPUTATIONAL APPROACHES FOR NEW THERAPEUTIC MODALITIESModelling the Structures of Ternary Complexes Mediated by Molecular GluesFree Energy Calculations in Covalent Drug DesignPART VIII. COMPUTING TECHNOLOGIES DRIVING DRUG DISCOVERYOrion® A Cloud-Native Molecular Design PlatformCloud-Native Rendering Platform and GPUs Aid Drug DiscoveryThe Quantum Computing Paradigm
ISBN 9783527351664
Artikelnummer 9783527351664
Medientyp Buch
Copyrightjahr 2024
Verlag Wiley-VCH
Umfang 704 Seiten
Abbildungen 27 Tabellen
Sprache Englisch