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Computational Drug Discovery A comprehensive resource that explains a wide array of computational technologies and methods driving innovation in drug discovery Computational Drug Discovery: Methods and Applications (2 volume set) covers a wide range of cutting-edge computational technologies and computational chemistry methods that are transforming drug discovery. The book delves into recent advances, particularly focusing on artificial intelligence (AI) and its application for protein structure prediction, AI-enabled virtual screening, and generative modeling for compound design. Additionally, it covers key technological advancements in computing such as quantum and cloud computing that are driving innovations in drug discovery. Furthermore, dedicated chapters that addresses the recent trends in the field of computer aided drug design, including ultra-large-scale virtual screening for hit identification, computational strategies for designing new therapeutic modalities like PROTACs and covalent inhibitors that target residues beyond cysteine are also presented. To offer the most up-to-date information on computational methods utilized in Computational Drug Discovery, it covers chapters highlighting the use of molecular dynamics and other related methods, application of QM and QM/MM methods in computational drug design, and techniques for navigating and visualizing the chemical space, as well as leveraging big data to drive drug discovery efforts. The book is thoughtfully organized into eight thematic sections, each focusing on a specific computational method or technology applied to drug discovery. Authored by renowned experts from academia, pharmaceutical industry, and major drug discovery software providers, it offers an overview of the latest advances in computational drug discovery. Key topics covered in the book include: Application of molecular dynamics simulations and related approaches in drug discoveryThe application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactionsAdoption of artificial intelligence in pre-clinical drug discovery, encompassing protein structure prediction, generative modeling for de novo design, and virtual screening. Techniques for navigating and visualizing the chemical space, along with harnessing big data to drive drug discovery efforts. Methods for performing ultra-large-scale virtual screening for hit identification. Computational strategies for designing new therapeutic models, including PROTACs and molecular glues. In silico ADMET approaches for predicting a variety of pharmacokinetic and physicochemical endpoints. The role of computing technologies like quantum computing and cloud computing in accelerating drug discovery This book will provide readers an overview of the latest advancements in Computational Drug Discovery and serve as a valuable resource for professionals engaged in drug discovery.
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Bonaventura Di Bello
Janelle Shane
Martin Fowler
Tracy Fullerton
Ruha Benjamin
Peter Yaworski
Nicola Askham
Craig Smith
Alejandro Reyes
V. Anton Spraul
Mana Takahashi
Paul Kingsnorth
Cole Nussbaumer Knaflic
Alan Beaulieu
Justin Seitz, Tim Arnold
Lee Vaughan
Al Sweigart
Jon Gjengset
Alex Hidalgo
César Ducruet
Thames & Hudson Ltd
Phaidon Editors
Graham Burgess
Jenny Uglow
Sarah Easter Collins
Frida Skybäck
Liz Moore
Colleen Hoover
Kristin Fägerskjöld
Armando Lucas Correa
Sharon Bolton
Ruth Lillegraven
Santa Montefiore
Kelly Rimmer
Martha Hall Kelly
Svenja O'Donnell
Nathan Harris
Holly Jackson
Louise Boije af Gennäs
Tina Norin
Kristin Fägerskjöld
Pernilla Lindroos
Anna Lönnqvist
Jessie Burton
Malin Nordström
Marc Levy
Emma Donoghue
Snezana Lindskog, Andie Lindskog
Tony Samuelsson
Andrev Walden
Tina Harnesk
Kathrine Nedrejord
Anthony Doerr
Marieke Lucas Rijneveld
Lauren Groff
Claire Messud
Claire Lynch
Sebastian Barry
Ray Celestin
Simon Stranger
Alice Munro
Linda Boström Knausgård
Marit Kapla
Ulf Stark
Sarah Easter Collins
Liz Moore
Ursula Scavenius
Colleen Hoover
Michel Jean
