De novo Molecular Design.pdf

De novo Molecular Design

Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, Proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules.

A leader in the field and one of the pioneers of this young discipline has assembled here the most prominent experts from across the world to provide first-hand knowledge. While most of their methods and examples come from the area of pharmaceutical discovery and development, the approaches are equally applicable for chemical probes and diagnostics, pesticides, and any other molecule designed to interact with a biological system. Numerous images and screenshots illustrate the many examples and method descriptions.

With its broad and balanced coverage, this will be the firststop resource not only for medicinal chemists, biochemists and biotechnologists, but equally for bioinformaticians and molecular designers for many years to come.


From the content:

* Reaction-driven de novo design
* Adaptive methods in molecular design
* Design of ligands against multitarget profiles
* Free energy methods in ligand design
* Fragment-based de novo design
* Automated design of focused and target family-oriented compound libraries
* Molecular de novo design by nature-inspired computing
* 3D QSAR approaches to de novo drug design
* Bioisosteres in de novo design
* De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers

and many more.

De novo molecular design (eBook, 2014) … Get this from a library! De novo molecular design. [Gisbert Schneider] -- Systematically examining current methods and strategies, this ready reference covers a wide range of molecular structures, from organic-chemical drugs to peptides, proteins and nucleic acids, in line

9.33 MB DATEIGRÖSSE
9783527677009 ISBN
Englisch SPRACHE
De novo Molecular Design.pdf

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Sofia Voigt

Systematically examining current methods and strategies, 'De Novo Molecular Design' covers a wide range of molecular structures, from organic-chemical drugs to peptides, proteins and nucleic acids, in line with emerging new drug classes derived from biomacromolecules. De Novo Molecular Design using a Graph-Based …

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Matteo Müller

De novo design seeks to generate molecules with required property profiles by virtual design-make-test cycles. With the emergence of deep learning and neural generative models in many application areas, models for molecular design based on neural networks appeared recently and show promising results. However, the new models have not been profiled on consistent tasks, and comparative studies to De novo Molecular Design: 0003527334610: …

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Noel Schulze

25 Nov 2019 ... Deep learning has acquired considerable momentum over the past couple of years in the domain of de-novo drug design. Particularly, transfer ... 3 Dec 2019 ... In de novo drug design one have to create a molecule active toward the desired biological target from scratch. Existing computational methods ...

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Jason Lehmann

* Fragment-based de novo design * Automated design of focused and target family-oriented compound libraries * Molecular de novo design by nature-inspired computing * 3D QSAR approaches to de novo drug design * Bioisosteres in de novo design * De novo design of peptides, proteins and nucleic acid structures, including RNA aptamers and many more. Olexandr Isayev | De Novo molecular design

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Jessica Kohmann

e-LEA3D: a computational-aided drug design web …