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Designing Bioactive Molecules

Three-Dimensional Techniques and Applications (Computer Applications in Chemistry Collection)
  • 352 Pages
  • 3.72 MB
  • 1121 Downloads
  • English

An American Chemical Society Publication
Biochemistry, Computer modelling & simulation, Pharmaceutical Chemistry, Design, QSAR (Biochemistry), Science, Medical, Life Sciences - Biology - Molecular Biology, Drugs, Chemistry - General, Engineering - Chemical & Biochemical, Science / Biochemistry, Pharmacy, Biomolecules, Computer simulation, Conformation, Data proce
ContributionsYvonne Connolly Martin (Editor), Peter Willett (Editor)
The Physical Object
FormatHardcover
ID Numbers
Open LibraryOL8226944M
ISBN 100841234906
ISBN 139780841234901

It describes database construction and searching, analysis of structure-activity relationships by pharmacophore mapping and QSAR, prediction of biological potency of small molecules and compounds by QSAR and by docking to macromolecular targets.

The book also includes a chapter on de novo design of ligands to fit a macromolecular target. Three-dimensional structural information often provides the key to discovering or designing bioactive molecules and compounds.

This volume covers the principal computational techniques for processing three-dimensional structures of small molecules and compounds.

Structure-based molecular design has transformed the drug discovery approach in modern medicine. Traditionally, focus has been placed on computational, structural or synthetic methods only in isolation.

This one-of-akind guide integrates all three skill sets for a complete picture of contemporary structure-based by: 3. 2 Design of Inhibitors of Aspartic Acid Proteases 21 Introduction 21 Design of Peptidomimetic Inhibitors of Aspartic Acid Proteases 22 Design of Statine-Based Inhibitors 24 Design of Designing Bioactive Molecules book Isostere-Based Inhibitors 29 Design of Designing Bioactive Molecules book with Hydroxyethylamine Isosteres 35File Size: 7MB.

De Novo Design of Bioactive Small Molecules by Artificial Intelligence Daniel Merk,[a] Lukas Friedrich,[a] Francesca Grisoni,[a, b] and Gisbert Schneider*[a] Abstract: Generative artificial intelligence offers a fresh view on molecular design.

We present the first-time prospective application of a deep learning model for designing newCited by: The book is divided in five parts, comprising design of molecular building blocks for self-assembly; exclusive features of self-assembling biomaterials; specific methods and techniques to predict, investigate and characterize self-assembly and formed assemblies; different approaches for controlling self-assembly across multiple length scales and the nano/micro/macroscopic properties of biomaterials; diverse range of applications in biomedicine.

De Novo Design of Bioactive Small Molecules by Artificial Intelligence Article (PDF Available) in Molecular Informatics 37() January with Reads How we measure 'reads'. This book is divided into three parts designed to provide the reader with a general overview, a biochemical and a biotechnological approach to plant bioactive : Massimo E Maffei.

Hold on at the Right Spot: Bioactive Surfaces for the Design of Live-Cell Micropatterns * Julien Polleux Interfacing Cell Surface Receptors to Hybrid Nanopatterned Surfaces: A Molecular Approach for Dissecting the Adhesion Machinery * Abigail Pulsipher and Muhammad N.

Yousaf Self-Assembled Monolayers as Dynamic Model Substrates for Cell Biology *. Centre ALGATECH, Institute of Microbiology, Czech Academy of Sciences, Novohradska – Opatovicky mlyn, CZ 01 Trebon, Czech Republic Interests: isolation and structural elucidation of new leads compounds as anti-microbial, anti-inflammatory, and anti-cancer drugs; exploration of the QSI and the QS molecules for development of antivirulence drug therapy; cyanobacteria as a source of.

Bioactive materials in medicine reviews the current status and ongoing development of bioactive materials for medical applications. Following an introduction to bioactive materials in medicine, part one covers the process of designing bioactive materials, including chapters on molecular design, nanotechnology, and tissue engineering.

Structure-based molecular design has transformed the drug discovery approach in modern medicine.

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Traditionally, focus has been placed on computational, structural or synthetic methods only in isolation. This one-of-akind guide integrates all three skill sets for a complete picture of contemporary structure-based design.

Inforna was applied to all human microRNA hairpin precursors, and it identified bioactive small molecules that inhibit biogenesis by binding nuclease-processing sites (44% hit rate).

Among 27 lead interactions, the most avid interaction is between a benzimidazole (1). Myotonic dystrophy type 1 (DM1) is a triplet repeating disorder caused by expanded CTG repeats in the 3′-untranslated region of the dystrophia myotonica protein kinase (DMPK) gene. The transcribed repeats fold into an RNA hairpin with multiple copies of a 5′CUG/3′GUC motif that binds the RNA splicing regulator muscleblind-like 1 protein (MBNL1).

Sequestration of MBNL1 by expanded r(CUG Cited by: Structure-based Design of Drugs and Other Bioactive Molecules: Tools and Strategies, Author Arun K. Ghosh and Sandra Gemma Isbn File size MB Year Pages Language English File format PDF Category Medicine Book Description: Drug design is a complex, challenging and innovative research area.

Structure-based molecular design has transformed the drug discovery. Oregano oil benefits are lightening up to be more superior to some antibiotics, with no harmful side effects on health, and can be used in day-to-day life.

Carvacrol and thymol are the bioactive molecules isolated and studied and reported to have powerful properties and by: 1. Structure-based Design of Drugs and Other Bioactive Molecules: Tools and Strategies Arun K. Ghosh, Sandra Gemma In contrast to previous texts focusing on either computational, structural or synthetic methods, this one-of-a-kind guide integrates all three skill sets for a complete picture of contemporary structure-based design.

Bioactive Molecules Profile from Natural Compounds. By Adina‐Elena Segneanu, Silvia Maria Velciov, Sorin Olariu, Florentina Cziple, Daniel Damian and Ioan Grozescu. Submitted: November 17th Reviewed: March 20th Published: June 28th DOI: /intechopenCited by: 1.

bioactive molecules, as well as medicinal plants as a whole. this book provides a good source of recent information on certain aspects of medicinal plant research. it is very useful for researchers to be able to read the title of the relevant Range: $ - $ Health Services > Pharmacy # in Books > Textbooks > Medicine & Health Sciences > Medicine > Basic Sciences > Pharmacology Structure-based Design of Drugs and Other Bioactive Molecules: Tools and Strategies Anti-Cancer Molecules: Structure, Function, and Design (Annals of the New York Academy of Sciences) Magic.

Many synthetic peptides have been developed for diagnosis and therapy of human cancers based on their ability to target specific receptors on cancer cell surface or to penetrate the cell membrane. Chemical modifications of amino acid chains have significantly improved the biological activity, the stability and efficacy of peptide analogues currently employed as anticancer drugs or as molecular Cited by: Erik Wischerhoff, Nezha Badi, André Laschewsky and Jean-François Lutz Smart Polymer Surfaces: Concepts and Applications in Biosciences; S.

Petersen, M. Gattermayer and M.

Details Designing Bioactive Molecules EPUB

Biesalski Hold on at the Right Spot: Bioactive Surfaces for the Design of Live-Cell Micropatterns; Julien. Consumers are now more attentive to food quality, safety and health benefits, and the food industry is led to develop processed- and packaged-food, particularly in terms of calories, quality, nutritional value and bioactive molecules.

This book covers the entire range of bioactive molecules presented in daily food, such as carbohydrates. Myotonic dystrophy type 1 (DM1) is a triplet repeating disorder caused by expanded CTG repeats in the 3′-untranslated region of the dystrophia myotonica protein kinase (DMPK) gene.

The transcribed repeats fold into an RNA hairpin with multiple copies of a 5′CUG/3′GUC motif that binds the RNA splicing regulator muscleblind-like 1 protein (MBNL1).Cited by: Small molecules form a large portion of therapeutics, and strategies for identifying novel compounds with desired bioactivity are in high demand.

This review describes and discusses recent approaches and future directions in the design, synthesis, and bioactivity evaluation of small molecules and state-of-the-art target strategies and technologies for target by: 9.

Title: Sugar Amino Acids and Their Uses in Designing Bioactive Molecules VOLUME: 9 ISSUE: 4 Author(s):Tushar K. Chakraborty, Subhash Ghosh and Sarva Jayaprakash Affiliation:Indian Institute of ChemicalTecnology, HyderabadIndia Keywords:Bioactive Molecules, peptidomimetics, N-acylated pyranoside, 6-deoxyheptopyranuronic acid, 6-deoxy-D-gluconic acid, polyoxin molecules, Cited by:   Parkesh, R.

et al. Design of a bioactive small molecule that targets the myotonic dystrophy type 1 RNA via an RNA motif-ligand database & chemical similarity searching. by: Title: Food-derived Bioactive Peptides - Opportunities for Designing Future Foods VOLUME: 9 ISSUE: 16 Author(s):H.

Korhonen and A. Pihlanto Affiliation:MTT Agrifood ResearchFinland, Food Research FIN Jokioinen, Finland. Keywords:bioactive proteins, bioactive peptides, gastrointestinal formation, enzymatic hydrolysis, microbial fermentation, novel technologies, physiological effects.

De Novo Design of Bioactive Small Molecules by Artificial Intelligence. Merk D(1), Friedrich L(1), Grisoni F(1)(2), Schneider G(1). Author information: (1)Department of Chemistry and Applied Biosciences, Swiss Federal Institute of Technology (ETH), Vladimir-Prelog-Weg 4, Cited by: Structure-based Design of Drugs and Other Bioactive Molecules Structure-based Design of Drugs and Other Bioactive Molecules Tools and Strategies.

The Authors Prof. Arun K. Ghosh Purdue University in these books, including this book, to be free of errors. Readers are advised to.

Description Designing Bioactive Molecules EPUB

Identifying Lead Small Molecules by Understanding Privileged Small Molecule Scaffolds and RNA Folds. We have developed a computational method to design small molecule leads based on the RNA motifs that are preferred by a small molecule and experimentally derived Fitness Scores (Figure 1).We employ a small molecule library-vs.-RNA library screen, named 2-Dimensional Combinatorial Cited by: The modern guide to designing drugs and other bioactive molecules by a combination of structural biology, synthetic chemistry and computational methods.

this book provides a very good introduction to the field of structure-based drug discovery and will serve as a valuable desk reference to those scientists involved in drug discovery.Structure-Based Design of Drugs and Other Bioactive Molecules | In contrast to previous texts focusing on either computational, structural or synthetic methods, this one-of-a-kind guide integrates all three skill sets for a complete picture of contemporary structure-based a result, this practical book demonstrates how to develop a high-affinity ligand with drug-like properties for.