In Silico Drug Design Books

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In Silico Drug Discovery and Design


In Silico Drug Discovery and Design
  • Author : Claudio N. Cavasotto
  • Publisher : CRC Press
  • Release : 2015-08-06
  • ISBN : 9781482217858
  • Language : En, Es, Fr & De
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In Silico Drug Discovery and Design: Theory, Methods, Challenges, and Applications provides a comprehensive, unified, and in-depth overview of the current methodological strategies in computer-aided drug discovery and design. Its main aims are to introduce the theoretical framework and algorithms, discuss the range of validity, strengths and limita

In Silico Drug Design


In Silico Drug Design
  • Author : Kunal Roy
  • Publisher : Academic Press
  • Release : 2019-02-12
  • ISBN : 9780128163771
  • Language : En, Es, Fr & De
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In Silico Drug Design: Repurposing Techniques and Methodologies explores the application of computational tools that can be utilized for this approach. The book covers theoretical background and methodologies of chem-bioinformatic techniques and network modeling and discusses the various applied strategies to systematically retrieve, integrate and analyze datasets from diverse sources. Other topics include in silico drug design methods, computational workflows for drug repurposing, and network-based in silico screening for drug efficacy. With contributions from experts in the field and the inclusion of practical case studies, this book gives scientists, researchers and R&D professionals in the pharmaceutical industry valuable insights into drug design. Discusses the theoretical background and methodologies of useful techniques of cheminformatics and bioinformatics that can be applied for drug repurposing Offers case studies relating to the in silico modeling of FDA-approved drugs for the discovery of antifungal, anticancer, antiplatelet agents, and for drug therapies against diseases Covers tools and databases that can be utilized to facilitate in silico methods for drug repurposing

In Silico Methods for Drug Design and Discovery


In Silico Methods for Drug Design and Discovery
  • Author : Simone Brogi
  • Publisher : Frontiers Media SA
  • Release : 2020-10-09
  • ISBN : 9782889660575
  • Language : En, Es, Fr & De
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In Silico Medicinal Chemistry


In Silico Medicinal Chemistry
  • Author : Nathan Brown
  • Publisher : Royal Society of Chemistry
  • Release :
  • ISBN : 9781782621638
  • Language : En, Es, Fr & De
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In Silico Drug Design for Staphylococcus Aureus and Development of Host pathogen Interaction Network


In Silico Drug Design for Staphylococcus Aureus and Development of Host pathogen Interaction Network
  • Author :
  • Publisher :
  • Release :
  • ISBN : OCLC:1051399116
  • Language : En, Es, Fr & De
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Abstract: Staphylococcus aureus, a member of Staphylococcacea has been considered as an opportunistic pathogen in humans and livestock. Thus, the suggestion has been made to discover a potential drug to address Staphylococcus aureus infections. In the present study, drug designing of natural antistaphylococcal compounds, comprised of docking study of acetylated abietane quinone against ClfA (clumping factor A) using the AutoDock tool, was performed and the formed hydrogen bonds in the docked complex were analyzed using Pymol software. A drug library of 86 natural antistaphylococcal compounds was generated and screened with Lipinski and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) filters using Molinspiration and PreADMET tools. A host-pathogen interaction network of Staphylococcus aureus and humans was developed using Cytoscape tool. After applying filters and performing an analysis, acetylated abietane quinone, which is a natural antistaphylococcal compound and a component of mint, was obtained. The binding energy of the docked complex of ligand acetylated abietane quinone against receptor ClfA was estimated to be −7.52kcal/mol, which showed good binding affinity. Thus, acetylated abietane quinone could serve as a drug for treating staphylococcal infections in humans. A total of 40 interactions between S.aureus and humans were identified and represented using the developed host-pathogen interaction network, which should provide a significant target-based drug discovery for treating S.aureus infections in humans.