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Produktbild: Structural Bioinformatics Tools for Drug Design

Structural Bioinformatics Tools for Drug Design Extraction of Biologically Relevant Information from Structural Databases

Aus der Reihe SpringerBriefs in Biochemistry and Molecular Biology

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Beschreibung

Produktdetails

Einband

Taschenbuch

Erscheinungsdatum

01.02.2017

Abbildungen

XIII, 62 illus., schwarz-weiss Illustrationen

Verlag

Springer

Seitenzahl

144

Maße (L/B/H)

23,5/15,5/0,9 cm

Gewicht

2526 g

Auflage

1st ed. 2016

Sprache

Englisch

ISBN

978-3-319-47387-1

Beschreibung

Produktdetails

Einband

Taschenbuch

Erscheinungsdatum

01.02.2017

Abbildungen

XIII, 62 illus., schwarz-weiss Illustrationen

Verlag

Springer

Seitenzahl

144

Maße (L/B/H)

23,5/15,5/0,9 cm

Gewicht

2526 g

Auflage

1st ed. 2016

Sprache

Englisch

ISBN

978-3-319-47387-1

Herstelleradresse

Springer-Verlag KG
Sachsenplatz 4-6
1201 Wien
AT

Email: GPSR Kontakt

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  • Produktbild: Structural Bioinformatics Tools for Drug Design

  • 1. Introduction

    Description of current situation about biomacromolecular structural data, their amount, growth, availability. Motivation, why it has sense to process and analyze these data, including applications towards drug design. Description of basic steps of their analysis via structural bioinformatics approaches.

    2. Biomacromolecular fragments

    3. Databases

    Status of current structural databases focused on biomacromolecules, ligands, fragments, structural patterns etc. Practical examples based on PDBe and PDBsum.

    4. Detection & Extraction

    1. Languages and formalisms for description, detection, extraction and comparison of biomacromolecular fragments and structural patterns. Practical examples based on PatternQuery and SiteBinder.

    2. Approaches and software tools for extraction of channels and pores. Practical examples based on MOLE.

    5. Validation

    Methodologies and software tools for validation of biomacromolecules and ligands. Practical examples based on MotiveValidator, ValidatorDB and PDBe validation reports.

    6. Characterization

    1. Calculation of partial atomic charges of biomacromolecules and ligands. Practical examples based on AtomicChargeCalculator.

      2. Calculation of channel characteristics (radius, length, lining residues, physico-chemical properties). Practical examples based on MOLE.

    7. Selected Examples

    Few biologically relevant examples where all or most of the tools would be used. Small exemplary bioinformatics project. Problem formulation -> fragment(s) definition -> database search and data extraction -> data validation -> atomic charges calculation/biomacromolecular channel ^ conclusions.