Artificial Intelligence in Drug Discovery

Buch | Hardcover

424 Seiten

2020
Royal Society of Chemistry (Verlag)
978-1-78801-547-9 (ISBN)

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Following significant advances in deep learning and related areas interest in artificial intelligence (AI) has rapidly grown. In particular, the application of AI in drug discovery provides an opportunity to tackle challenges that previously have been difficult to solve, such as predicting properties, designing molecules and optimising synthetic routes. 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. Providing a wealth of information from leading experts in the field this book is ideal for students, postgraduates and established researchers in both industry and academia.

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

Erscheinungsdatum	12.11.2020
Reihe/Serie	Drug Discovery ; Volume 75
Verlagsort	Cambridge
Sprache	englisch
Maße	156 x 234 mm
Gewicht	803 g
Themenwelt	Informatik ► Theorie / Studium ► Künstliche Intelligenz / Robotik
	Naturwissenschaften ► Biologie ► Biochemie
	Naturwissenschaften ► Biologie ► Genetik / Molekularbiologie
ISBN-10	1-78801-547-9 / 1788015479
ISBN-13	978-1-78801-547-9 / 9781788015479
Zustand	Neuware