Structural bioinformatics tools for drug design
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Structural Bioinformatics Tools for Drug Design / SpringerBriefs in Biochemistry and Molecular Biology
Jaroslav Koca, Radka Svobodová Vareková, Lukás Pravda, Karel Berka, Stanislav Geidl, David Sehnal, Michal Otyepka
58.84 €
192.59 €
Advances in Electrodermal Activity Processing with Applications for Mental Health
Alberto Greco, Gaetano Valenza, Enzo P. Scilingo
181.89 €
Artificial Intelligence in Label-free Microscopy
Ata Mahjoubfar, Claire Lifan Chen, Bahram Jalali
128.39 €
213.99 €
139.09 €
Structural Bioinformatics Tools for Drug Design / SpringerBriefs in Biochemistry and Molecular Biology
Jaroslav Koca, Radka Svobodová Vareková, Lukás Pravda, Karel Berka, Stanislav Geidl, David Sehnal, Michal Otyepka
58.84 €
All tools and databases mentioned in the examples are available free of charge, platform-independent, web-based, user-friendly and do not require a prior IT background to be fully used.
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
Languages and formalisms for description, detection, extraction and comparison of biomacromolecular fragments and structural patterns. Practical examples based on PatternQuery and SiteBinder.
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
Calculation of partial atomic charges of biomacromolecules and ligands. Practical examples based on AtomicChargeCalculator.
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 analysis - conclusions.
His field of expertise is mathematical and computer assisted chemistry and biochemistry, computer assisted molecular modeling of biologically interesting chemical species, information technology in chemistry, biochemistry, and environmental chemistry. Last years¿ projects were mainly on conformational search, molecular docking and molecular dynamics simulations on peptides, proteins, oligonucleotides, nucleotide sugars, and carbohydrates. Methods for analysis conformational potential energy surfaces and energy landscapes of chemical reactions using molecular mechanics and quantum chemistry techniques. For more information see: http://www.chemi.muni.cz/~jkoca/
- Autoren: Jaroslav Koca , Radka Svobodová Vareková , Lukás Pravda , Karel Berka , Stanislav Geidl , David Sehnal , Mic Otyepka
- XIII, 144 Seiten, Maße: 15,5 x 23,5 cm, Kartoniert (TB), Englisch
- Verlag: Springer
- ISBN-10: 3319473875
- ISBN-13: 9783319473871
- Erscheinungsdatum: 22.02.2017
192.59 €
Advances in Electrodermal Activity Processing with Applications for Mental Health
Alberto Greco, Gaetano Valenza, Enzo P. Scilingo
181.89 €
Artificial Intelligence in Label-free Microscopy
Ata Mahjoubfar, Claire Lifan Chen, Bahram Jalali
128.39 €
213.99 €
139.09 €
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