Computational drug discovery : (Record no. 92652)

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fixed length control field 11074cam a2200457 i 4500
005 - DATE AND TIME OF LATEST TRANSACTION
control field 20250910102453.0
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007 - PHYSICAL DESCRIPTION FIXED FIELD--GENERAL INFORMATION
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fixed length control field 250910s2024 gw m ob u001 0 eng d
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9783527351664
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 9783527840748
Qualifying information (electronic bk. : oBook)
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
International Standard Book Number 3527840745
Qualifying information (electronic bk. : oBook)
020 ## - INTERNATIONAL STANDARD BOOK NUMBER
Cancelled/invalid ISBN 9783527351664
024 7# - OTHER STANDARD IDENTIFIER
Standard number or code 10.1002/9783527840748
Source of number or code doi
035 ## - SYSTEM CONTROL NUMBER
System control number (OCoLC)1419990717
041 ## - LANGUAGE CODE
Language code of text/sound track or separate title eng
050 #4 - LIBRARY OF CONGRESS CALL NUMBER
Classification number RS420
072 #7 - SUBJECT CATEGORY CODE
Subject category code SCI
Subject category code subdivision 013060
Source bisacsh
072 #7 - SUBJECT CATEGORY CODE
Subject category code COM
Subject category code subdivision 004000
Source bisacsh
072 #7 - SUBJECT CATEGORY CODE
Subject category code SCI
Subject category code subdivision 013050
Source bisacsh
072 #7 - SUBJECT CATEGORY CODE
Subject category code PN
Source bicssc
082 04 - DEWEY DECIMAL CLASSIFICATION NUMBER
Classification number 615.1/9
Edition number 23/eng/20240205
245 00 - TITLE STATEMENT
Title Computational drug discovery :
Remainder of title methods and applications /
Statement of responsibility, etc edited by Vasanthanathan Poongavanam, Vijayan Ramaswamy.
264 #1 - PUBLICATION, DISTRIBUTION, ETC. (IMPRINT)
Place of publication, distribution, etc Weinheim, Germany :
Name of publisher, distributor, etc Wiley-VCH,
Date of publication, distribution, etc 2024.
300 ## - PHYSICAL DESCRIPTION
Extent 1 online resource (736 pages)
336 ## - CONTENT TYPE
Content type term text
Content type code txt
Source rdacontent.
337 ## - MEDIA TYPE
Media type term computer
Media type code c
Source rdamedia.
338 ## - CARRIER TYPE
Carrier type term online resource
Carrier type code cr
Source rdacarrier.
340 ## - PHYSICAL MEDIUM
Source rdacc
Authority record control number or standard number http://rdaregistry.info/termList/RDAColourContent/1003.
504 ## - BIBLIOGRAPHY, ETC. NOTE
Bibliography, etc Includes bibliographical references and index.
520 ## - SUMMARY, ETC.
Summary, etc 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 discovery The application of QM, hybrid approaches such as QM/MM, and fragment molecular orbital framework for understanding protein-ligand interactions Adoption 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.
545 0# - BIOGRAPHICAL OR HISTORICAL DATA
Biographical or historical note About the Author<br/>Vasanthanathan Poongavanam is a senior scientist in the Department of Chemistry-BMC, Uppsala University, Sweden. Before starting at Uppsala University in 2016, he was a postdoctoral fellow at the University of Vienna, Austria, and at the University of Southern Denmark. He obtained his Ph.D. degree in Computational Medicinal Chemistry as a Drug Research Academy (DRA) Fellow at the University of Copenhagen, Denmark, on computational modeling of cytochrome P450. He has published more than 65 scientific articles, including reviews and book chapters. His scientific interests focus on in silico ADMET modeling including cell permeability and solubility, and he has worked extensively on understanding the molecular properties that govern the pharmacokinetic profile of molecules bRo5 property space, including macrocycles and PROTACs.<br/><br/>Vijayan Ramaswamy (R.S.K. Vijayan) is a senior research scientist affiliated with the Structural Chemistry division at the Institute for Applied Cancer Science, University of Texas MD Anderson Cancer, TX, USA. In 2016, he joined MD Anderson Cancer after a brief tenure as a scientist, at PMC Advanced Technologies, New Jersey, USA. He undertook postdoctoral training at Rutgers University in New Jersey, USA, and Temple University in Pennsylvania, USA. He received his Ph.D. in Pharmacy as a CSIR senior research fellow from the Indian Institute of Chemical Biology, Kolkata, India. He is a named co-inventor on 7 issued US patents, including an ATR kinase inhibitor that has advanced to Phase 2 clinical trials. He has published more than 20 scientific articles and authored one book chapter. His research focuses on applying computational chemistry methods to drive small molecule drug discovery programs, particularly for oncology and neurodegenerative diseases.
650 #0 - SUBJECT ADDED ENTRY--TOPICAL TERM
Topical term or geographic name as entry element Drugs
General subdivision Design
Authority record control number https://id.loc.gov/authorities/subjects/sh88001157
General subdivision Computer simulation.
Authority record control number https://id.loc.gov/authorities/subjects/sh99005300.
655 #4 - INDEX TERM--GENRE/FORM
Genre/form data or focus term Electronic books.
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name Poongavanam, Vasanthanathan,
Authority record control number https://id.loc.gov/authorities/names/no2021114340
Relator term editor.
700 1# - ADDED ENTRY--PERSONAL NAME
Personal name Ramaswamy, Vijayan,
Relator term editor.
856 ## - ELECTRONIC LOCATION AND ACCESS
Uniform Resource Identifier https://onlinelibrary.wiley.com/doi/book/10.1002/9783527840748
Link text Full text is available at Wiley Online Library Click here to view
942 ## - ADDED ENTRY ELEMENTS
Source of classification or shelving scheme
Item type EBOOK
Holdings
Withdrawn status Lost status Source of classification or shelving scheme Damaged status Not for loan Permanent Location Current Location Date acquired Source of acquisition Full call number Date last seen Price effective from Item type
          COLLEGE LIBRARY COLLEGE LIBRARY 2025-09-10 ALBASA Consortium 615.19 C7392 2024 2025-09-10 2025-09-10 EBOOK