Artificial Intelligence in Drug Discovery

Herausgeber: Brown, Nathan

• Gebundenes Buch

Produktbeschreibung

Artificial Intelligence in Drug Discovery aims to introduce the reader to AI and machine learning tools and techniques, and to outline specific challenges including designing new molecular structures, synthesis planning and simulation.

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Produktdetails

• Drug Discovery
• Verlag: Royal Society of Chemistry
• Seitenzahl: 424
• Erscheinungstermin: 12. November 2020
• Englisch
• Abmessung: 240mm x 166mm x 30mm
• Gewicht: 786g
• ISBN-13: 9781788015479
• ISBN-10: 1788015479
• Artikelnr.: 57172603

Inhaltsangabe

Introduction
The History of Artificial Intelligence and Chemistry
Chemical Topic Modelling - An Unsupervised Approach Originating from Text-mining to Organize Chemical Data
Deep Learning and Chemical Data
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
Non-applicability Domain. The Benefits of Defining "I don't know" in Artificial Intelligence
Predicting Protein-Ligand Binding-Affinities
Virtual Screening with Convolutional Neural Networks
Machine Learning in the Area of Molecular Dynamics Simulations
Compound Design Using Generative Neural Networks
Junction Tree Variational Autoencoder for Molecular Graph Generation
AI via Matched Molecular Pair Analysis
Molecular de novo Design Through Deep Generative Models
Active Learning for Drug Discovery and Automated Data Curation
Data-driven Prediction of Organic Reaction Outcomes
ChemOS: an Orchestration Software to Democratize Autonomous Discovery
Summary and Outlook