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Molecular Dynamics and Machine Learning in Drug Discovery

2021-06-08 Science
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Release : 2021-06-08
Genre : Science
Kind : eBook
Book Rating : 630/5 ( reviews)

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Book Synopsis Molecular Dynamics and Machine Learning in Drug Discovery by : Sergio Decherchi

Download or read book Molecular Dynamics and Machine Learning in Drug Discovery written by Sergio Decherchi. This book was released on 2021-06-08. Available in PDF, EPUB and Kindle. Book excerpt: Dr. Sergio Decherchi and Dr. Andrea Cavalli are co-founders of BiKi Technologies s.r.l. - a company that commercializes a Molecular Dynamics-based software suite for drug discovery. All other Topic Editors declare no competing interests with regards to the Research Topic subject.

Molecular Modeling in Drug Design

2019
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Release : 2019
Genre :
Kind : eBook
Book Rating : 158/5 ( reviews)

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Book Synopsis Molecular Modeling in Drug Design by : Outi Salo-Ahen

Download or read book Molecular Modeling in Drug Design written by Outi Salo-Ahen. This book was released on 2019. Available in PDF, EPUB and Kindle. Book excerpt: Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug-receptor interactions, the modeling of drug-receptor solvation, hydrogen bonding and polarization, and drug design against protein-protein interfaces and membrane protein receptors.

Molecular Modeling in Drug Design

2019-03-26 Science
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Release : 2019-03-26
Genre : Science
Kind : eBook
Book Rating : 148/5 ( reviews)

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Book Synopsis Molecular Modeling in Drug Design by : Rebecca Wade

Download or read book Molecular Modeling in Drug Design written by Rebecca Wade. This book was released on 2019-03-26. Available in PDF, EPUB and Kindle. Book excerpt: Since the first attempts at structure-based drug design about four decades ago, molecular modelling techniques for drug design have developed enormously, along with the increasing computational power and structural and biological information of active compounds and potential target molecules. Nowadays, molecular modeling can be considered to be an integral component of the modern drug discovery and development toolbox. Nevertheless, there are still many methodological challenges to be overcome in the application of molecular modeling approaches to drug discovery. The eight original research and five review articles collected in this book provide a snapshot of the state-of-the-art of molecular modeling in drug design, illustrating recent advances and critically discussing important challenges. The topics covered include virtual screening and pharmacophore modelling, chemoinformatic applications of artificial intelligence and machine learning, molecular dynamics simulation and enhanced sampling to investigate contributions of molecular flexibility to drug–receptor interactions, the modeling of drug–receptor solvation, hydrogen bonding and polarization, and drug design against protein–protein interfaces and membrane protein receptors.

Computational Drug Discovery and Design

2023-10-09 Medical
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Release : 2023-10-09
Genre : Medical
Kind : eBook
Book Rating : 410/5 ( reviews)

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Book Synopsis Computational Drug Discovery and Design by : Mohini Gore

Download or read book Computational Drug Discovery and Design written by Mohini Gore. This book was released on 2023-10-09. Available in PDF, EPUB and Kindle. Book excerpt: This second edition provides new and updated methods and techniques for identification of drug target, binding sites prediction, high- throughput virtual screening, lead discovery and optimization, conformational sampling, prediction of pharmacokinetic properties using computer-based methodologies. Chapters also focus on the application of the latest artificial intelligence technologies for computer aided drug discovery. Written in the format of the highly successful Methods in Molecular Biology series, each chapter includes an introduction to the topic, lists necessary methods, includes tips on troubleshooting and known pitfalls, and step-by-step, readily reproducible protocols. Authoritative and cutting-edge, Computational Drug Discovery and Design, Second Edition aims to effectively utilize computational methodologies in discovery and design of novel drugs.

Artificial Intelligence in Drug Discovery

2020-11-04 Computers
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Release : 2020-11-04
Genre : Computers
Kind : eBook
Book Rating : 543/5 ( reviews)

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Book Synopsis Artificial Intelligence in Drug Discovery by : Nathan Brown

Download or read book Artificial Intelligence in Drug Discovery written by Nathan Brown. This book was released on 2020-11-04. Available in PDF, EPUB and Kindle. Book excerpt: 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.

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