Computational Drug Discovery Of Medicinal Compounds For Cancer Management

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Computational Drug Discovery of Medicinal Compounds for Cancer Management

Sibhghatulla Shaikh ,Khurshid Ahmad ,Mohammad Ehtisham Khan ,Faez Iqbal Khan
Computational Drug Discovery of Medicinal Compounds for Cancer Management Book PDF

Author : Sibhghatulla Shaikh ,Khurshid Ahmad ,Mohammad Ehtisham Khan ,Faez Iqbal Khan
Publisher : Frontiers Media SA
Page : 235 pages
File Size : 51,6 Mb
Release : 2024-06-11
Category : Science
ISBN : 9782832541807

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Computational Drug Discovery of Medicinal Compounds for Cancer Management by Sibhghatulla Shaikh ,Khurshid Ahmad ,Mohammad Ehtisham Khan ,Faez Iqbal Khan Pdf

Cancer is still a major public health concern, and it is regarded as one of the leading causes of mortality globally. Despite significant advances in biotechnologies, developing practical and innovative small molecule drugs remains a difficult, time-consuming, and expensive task that necessitates collaborations from many experts in multidisciplinary fields such as computational biology, drug metabolism, and clinical research, among others. Therefore, new drug development procedures that save time and cost while increasing efficiency are in high demand. In silico screening in combination with molecular simulations, has become an increasingly important aspect of modern drug development processes. Understanding ligand-protein interaction is critical in all areas of drug design and discovery. Computational approaches, such as molecular docking, molecular dynamics simulations, pharmacophore modeling, and QSAR, etc. are efficient tools for obtaining insights on structure-function relationships for small molecules and/or medicinal compounds with target proteins, and are widely used in the identification and optimization of leads. The goal of the drug discovery process is to predict a drug candidate's metabolic fate in order to build a link between pharmacodynamics and pharmacokinetics and to identify the drug candidate's possible toxicity. The advancement of in silico techniques in recent years has enabled researchers to collect more trustworthy data. This Research Topic will focus on the use and application of computational methods that can aid in the drug design of medicinal compounds targeting various proteins for cancer management, which is a critical requirement in the pharmaceutical sectors.

Computational Drug Discovery and Design

Riccardo Baron
Computational Drug Discovery and Design Book PDF

Author : Riccardo Baron
Publisher : Humana Press
Page : 0 pages
File Size : 49,7 Mb
Release : 2011-12-21
Category : Medical
ISBN : 1617794643

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Computational Drug Discovery and Design by Riccardo Baron Pdf

Due to the rapid and steady growth of available low-cost computer power, the use of computers for discovering and designing new drugs is becoming a central topic in modern molecular biology and medicinal chemistry. In Computational Drug Discovery and Design: Methods and Protocols expert researchers in the field provide key techniques to investigate biomedical applications for drug developments based on computational chemistry. These include methods and techniques from binding sites prediction to the accurate inclusion of solvent and entropic effects, from high-throughput screening of large compound databases to the expanding area of protein-protein inhibition, toward quantitative free-energy approaches in ensemble-based drug design using distributed computing. Written in the highly successful Methods in Molecular BiologyTM series format, chapters include introductions to their respective topics, reference to software and open source analysis tools, step-by-step, readily reproducible computational protocols, and key tips on troubleshooting and avoiding known pitfalls. Thorough and intuitive, Computational Drug Discovery and Design: Methods and Protocols aids scientists in the continuing study of state-of-the-art concepts and computer-based methodologies.

Computational Medicinal Chemistry for Drug Discovery

Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Computational Medicinal Chemistry for Drug Discovery Book PDF

Author : Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare
Publisher : CRC Press
Page : 1169 pages
File Size : 45,8 Mb
Release : 2003-12-17
Category : Medical
ISBN : 9780203913390

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Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck,Hans De Winter,Wilfried Langenaeker,Jan P. Tollenare Pdf

Observing computational chemistry's proven value to the introduction of new medicines, this reference offers the techniques most frequently utilized by industry and academia for ligand design. Featuring contributions from more than fifty pre-eminent scientists, Computational Medicinal Chemistry for Drug Discovery surveys molecular structure computa

Frontiers in Anti-Cancer Drug Discovery

Atta-ur-Rahman,M. Iqbal Choudhary
Frontiers in Anti Cancer Drug Discovery Book PDF

Author : Atta-ur-Rahman,M. Iqbal Choudhary
Publisher : Bentham Science Publishers
Page : 280 pages
File Size : 54,8 Mb
Release : 2015-05-05
Category : Medical
ISBN : 9781681080581

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Frontiers in Anti-Cancer Drug Discovery by Atta-ur-Rahman,M. Iqbal Choudhary Pdf

“Frontiers in Anti-Cancer Drug Discovery” is an Ebook series devoted to publishing the latest and the most important advances in Anti-Cancer drug design and discovery. Eminent scientists write contributions on all areas of rational drug design and drug discovery including medicinal chemistry, in-silico drug design, combinatorial chemistry, high-throughput screening, drug targets, recent important patents, and structure-activity relationships. The Ebook series should prove to be of interest to all pharmaceutical scientists involved in research in Anti-Cancer drug design and discovery. Each volume is devoted to the major advances in Anti-Cancer drug design and discovery. The Ebook series is essential reading to all scientists involved in drug design and discovery who wish to keep abreast of rapid and important developments in the field. The fifth volume of the series features chapters on the following topics: -Nutraceuticals and natural food products for cancer treatment -Pharmacogenomics in Anti-cancer treatment -Cancer stem cells -Potassium channel targeting for brain tumor treatment -Sorafenib in the management of hepatocellular carcinoma …and more.

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy

Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao
Computational Methods in Drug Discovery and Repurposing for Cancer Therapy Book PDF

Author : Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao
Publisher : Elsevier
Page : 460 pages
File Size : 52,8 Mb
Release : 2023-03-22
Category : Computers
ISBN : 9780443152818

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Computational Methods in Drug Discovery and Repurposing for Cancer Therapy by Ganji Purnachandra Nagaraju,Venkatesan Amouda,Ampasala Dinakara Rao Pdf

Computational Methods in Drug Discovery and Repurposing for Cancer Therapy provides knowledge about ongoing research as well as computational approaches for drug discovery and repurposing for cancer therapy. The book also provides detailed descriptions about target molecules, pathways, and their inhibitors for easy understanding and applicability. The book discusses tools and techniques such as integrated bioinformatics approaches, systems biology tools, molecular docking, computational chemistry, artificial intelligence, machine learning, structure-based virtual screening, biomarkers, and transcriptome; those are discussed in the context of different cancer types, such as colon, pancreatic, glioblastoma, endometrial, and retinoblastoma, among others. This book is a valuable resource for researchers, students, and members of the biomedical and medical fields who want to learn more about the use of computational modeling to better tailor the treatment for cancer patients. Discusses in silico remodeling of effective phytochemical compounds for discovering improved anticancer agents for substantial/significant cancer therapy Covers potential tools of bioinformatics that are applied toward discovering new targets by drug repurposing and strategies to cure different types of cancers Demonstrates the significance of computational and artificial intelligence approaches in anticancer drug discovery Explores how these various advances can be integrated into a precision and personalized medicine approach that can eventually enhance patient care

Phytochemistry, Computational Tools, and Databases in Drug Discovery

Chukwuebuka Egbuna,Mithun Rudrapal,Habibu Tijjani
Phytochemistry Computational Tools and Databases in Drug Discovery Book PDF

Author : Chukwuebuka Egbuna,Mithun Rudrapal,Habibu Tijjani
Publisher : Elsevier
Page : 494 pages
File Size : 47,6 Mb
Release : 2022-11-30
Category : Science
ISBN : 9780323907163

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Phytochemistry, Computational Tools, and Databases in Drug Discovery by Chukwuebuka Egbuna,Mithun Rudrapal,Habibu Tijjani Pdf

Phytochemistry, Computational Tools and Databases in Drug Discovery presents the state-of-the-art in computational methods and techniques for drug discovery studies from medicinal plants. Various tools and databases for virtual screening and characterization of plant bioactive compounds and their subsequent predictions on biological targets for the discovery of new drugs against specific diseases are presented, along with computational tools for the prediction of the toxic effects of phytochemicals on living systems. The book also provides in-depth insight on the applications of these computational tools as well as the databases that describe the interactions of phytochemicals with diseases along with predictions for druggable bioactive compounds. Useful for drug developers, medicinal chemists, toxicologists, phytochemists, plant biochemists and analytical chemists, this book clearly presents the various computational techniques, tools and databases for phytochemical research. Provides the various databases, methods and procedures for computational drug discovery in plants Includes insights into the predictors for properties of phytochemicals against different diseases Discusses the applications of computational tools and their databases

Computational Drug Design

D. C. Young
Computational Drug Design Book PDF

Author : D. C. Young
Publisher : John Wiley & Sons
Page : 344 pages
File Size : 55,9 Mb
Release : 2009-01-28
Category : Science
ISBN : 047045184X

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Computational Drug Design by D. C. Young Pdf

Helps you choose the right computational tools and techniques to meet your drug design goals Computational Drug Design covers all of the major computational drug design techniques in use today, focusing on the process that pharmaceutical chemists employ to design a new drug molecule. The discussions of which computational tools to use and when and how to use them are all based on typical pharmaceutical industry drug design processes. Following an introduction, the book is divided into three parts: Part One, The Drug Design Process, sets forth a variety of design processes suitable for a number of different drug development scenarios and drug targets. The author demonstrates how computational techniques are typically used during the design process, helping readers choose the best computational tools to meet their goals. Part Two, Computational Tools and Techniques, offers a series of chapters, each one dedicated to a single computational technique. Readers discover the strengths and weaknesses of each technique. Moreover, the book tabulates comparative accuracy studies, giving readers an unbiased comparison of all the available techniques. Part Three, Related Topics, addresses new, emerging, and complementary technologies, including bioinformatics, simulations at the cellular and organ level, synthesis route prediction, proteomics, and prodrug approaches. The book's accompanying CD-ROM, a special feature, offers graphics of the molecular structures and dynamic reactions discussed in the book as well as demos from computational drug design software companies. Computational Drug Design is ideal for both students and professionals in drug design, helping them choose and take full advantage of the best computational tools available. Note: CD-ROM/DVD and other supplementary materials are not included as part of eBook file.

Computational Approaches

Anna Maria Almerico,Marco Tutone
Computational Approaches Book PDF

Author : Anna Maria Almerico,Marco Tutone
Publisher : Mdpi AG
Page : 414 pages
File Size : 50,5 Mb
Release : 2022-01-03
Category : Science
ISBN : 3036527796

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Computational Approaches by Anna Maria Almerico,Marco Tutone Pdf

This book is a collection of original research articles in the field of computer-aided drug design. It reports the use of current and validated computational approaches applied to drug discovery as well as the development of new computational tools to identify new and more potent drugs.

Physico-chemical and Computational Approaches to Drug Discovery

Javier Luque,Xavier Barril
Physico chemical and Computational Approaches to Drug Discovery Book PDF

Author : Javier Luque,Xavier Barril
Publisher : Royal Society of Chemistry
Page : 443 pages
File Size : 46,5 Mb
Release : 2012
Category : Medical
ISBN : 9781849733533

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Physico-chemical and Computational Approaches to Drug Discovery by Javier Luque,Xavier Barril Pdf

This title covers a wide range of topics relevant to the development of drugs. It provides a comprehensive description of the major methodological strategies available for rational drug discovery.

Chemoinformatics in Drug Discovery

Tudor I. Oprea
Chemoinformatics in Drug Discovery Book PDF

Author : Tudor I. Oprea
Publisher : Wiley-VCH
Page : 515 pages
File Size : 45,5 Mb
Release : 2006-03-06
Category : Science
ISBN : 9783527604203

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Chemoinformatics in Drug Discovery by Tudor I. Oprea Pdf

This handbook provides the first-ever inside view of today's integrated approach to rational drug design. Chemoinformatics experts from large pharmaceutical companies, as well as from chemoinformatics service providers and from academia demonstrate what can be achieved today by harnessing the power of computational methods for the drug discovery process. With the user rather than the developer of chemoinformatics software in mind, this book describes the successful application of computational tools to real-life problems and presents solution strategies to commonly encountered problems. It shows how almost every step of the drug discovery pipeline can be optimized and accelerated by using chemoinformatics tools -- from the management of compound databases to targeted combinatorial synthesis, virtual screening and efficient hit-to-lead transition. An invaluable resource for drug developers and medicinal chemists in academia and industry.

Drug Discovery and Development, Drug Discovery

Mukund S. Chorghade
Drug Discovery and Development Drug Discovery Book PDF

Author : Mukund S. Chorghade
Publisher : Wiley-Interscience
Page : 456 pages
File Size : 47,9 Mb
Release : 2006-07-18
Category : Science
ISBN : 9780471780090

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Drug Discovery and Development, Drug Discovery by Mukund S. Chorghade Pdf

This two volume set provides a comprehensive account of the entire sequence of operations involved in discovering a drug through the actual delivery of the drug to clinicians and medical practitioners. Includes case studies of the discovery of erythromycin analogs (antibiotics), Tagamet, and Ultiva (remifentanil) Discusses the discovery of agents for the treatment and management of bacterial infections, Parkinson's disease, psoriasis, ulcers and stomach pain, atopic dermatitis, asthma, and cancer Contains chapters on combinatorial chemistry, molecular biology-based drug discovery, genomics, and chemogenomics The first volume of this set thoroughly describes conceptualizing a drug, creating a library of candidates for testing, screening those candidates for in vitro and in vivo activity, conducting and analyzing the results of clinical trials, and revising the drug as necessary.

Chirality in Drug Design and Development

Indra K. Reddy,Reza Mehvar
Chirality in Drug Design and Development Book PDF

Author : Indra K. Reddy,Reza Mehvar
Publisher : CRC Press
Page : 406 pages
File Size : 49,7 Mb
Release : 2004-03-15
Category : Science
ISBN : 9780824751098

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Chirality in Drug Design and Development by Indra K. Reddy,Reza Mehvar Pdf

Covering every essential element in the development of chiral products, this reference provides a solid overview of the formulation, biopharmaceutical characteristics, and regulatory issues impacting the production of these pharmaceuticals. It supports researchers as they evaluate the pharmacodynamic, pharmacokinetic, and toxicological characteristics of specific enantiomers and chiral drug compounds and addresses in one convenient reference all the major challenges pertaining to drug chirality that have been neglected in the literature. Chirality in Drug Design and Development collects the latest studies from an interdisciplinary team of experts on chiral drug design.

Cancer Drug Design and Discovery

Stephen Neidle
Cancer Drug Design and Discovery Book PDF

Author : Stephen Neidle
Publisher : Elsevier
Page : 496 pages
File Size : 48,8 Mb
Release : 2011-04-28
Category : Medical
ISBN : 0080554954

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Cancer Drug Design and Discovery by Stephen Neidle Pdf

The ultimate source of information on the design of new anticancer agents, emphasizing small molecules, this newest work covers recent notable successes resulting from the human genome and cancer genomics projects. These advances have provided information on targets involved in specific cancers that are leading to effective medicines for at least some of the common solid tumors. Unique sections explain the basic underlying principles of cancer drug development and provide a practical introduction to modern methods of drug design. Appealing to a broad audience, this is an excellent reference for translational researchers interested in cancer biology and medicine as well as students in pharmacy, pharmacology, or medicinal and biological chemistry and clinicians taking oncology options. * Covers both currently available drugs as well as those under development * Provides a clinical perspective on trials of new anticancer agents * Presents drug discovery examples through the use of case histories

Improving and Accelerating Therapeutic Development for Nervous System Disorders

Institute of Medicine,Board on Health Sciences Policy,Forum on Neuroscience and Nervous System Disorders
Improving and Accelerating Therapeutic Development for Nervous System Disorders Book PDF

Author : Institute of Medicine,Board on Health Sciences Policy,Forum on Neuroscience and Nervous System Disorders
Publisher : National Academies Press
Page : 118 pages
File Size : 45,8 Mb
Release : 2014-02-06
Category : Medical
ISBN : 9780309292498

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Improving and Accelerating Therapeutic Development for Nervous System Disorders by Institute of Medicine,Board on Health Sciences Policy,Forum on Neuroscience and Nervous System Disorders Pdf

Improving and Accelerating Therapeutic Development for Nervous System Disorders is the summary of a workshop convened by the IOM Forum on Neuroscience and Nervous System Disorders to examine opportunities to accelerate early phases of drug development for nervous system drug discovery. Workshop participants discussed challenges in neuroscience research for enabling faster entry of potential treatments into first-in-human trials, explored how new and emerging tools and technologies may improve the efficiency of research, and considered mechanisms to facilitate a more effective and efficient development pipeline. There are several challenges to the current drug development pipeline for nervous system disorders. The fundamental etiology and pathophysiology of many nervous system disorders are unknown and the brain is inaccessible to study, making it difficult to develop accurate models. Patient heterogeneity is high, disease pathology can occur years to decades before becoming clinically apparent, and diagnostic and treatment biomarkers are lacking. In addition, the lack of validated targets, limitations related to the predictive validity of animal models - the extent to which the model predicts clinical efficacy - and regulatory barriers can also impede translation and drug development for nervous system disorders. Improving and Accelerating Therapeutic Development for Nervous System Disorders identifies avenues for moving directly from cellular models to human trials, minimizing the need for animal models to test efficacy, and discusses the potential benefits and risks of such an approach. This report is a timely discussion of opportunities to improve early drug development with a focus toward preclinical trials.

Artificial Intelligence in Drug Discovery

Nathan Brown
Artificial Intelligence in Drug Discovery Book PDF

Author : Nathan Brown
Publisher : Royal Society of Chemistry
Page : 425 pages
File Size : 43,9 Mb
Release : 2020-11-04
Category : Computers
ISBN : 9781839160547

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Artificial Intelligence in Drug Discovery by Nathan Brown Pdf

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.