Issue 11 (November)

 

Počítačový návrh léčiv – přeceňovaný či užitečný pomocník?

Page: 709

D. Svozil and P. Bartůněk

Summary Full text (PDF)

 

Linear Representation of Chemical Structures

Page: 710

J. Jirát and D. Svozil

Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: Linear representation, SMILES, InChI, InChIKey, SMARTS

Summary Full text (PDF)

 

Characterization and Similarity Measurement of Molecules Using Molecular Descriptors

Page: 716

J. Novotnýa,b and D. Svozila,b

a CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague, b Laboratory of Informatics and Chemistry, Faculty of Chemical Technology, University of Chemistry and Technology, Prague

Keywords: molecular descriptors, fingerprints, molecule similarity

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Chemical Space

Page: 724

I. Čmeloa,b and D. Svozila,b

a CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics, Academy of the Sciences of the Czech Republic, b CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: chemical space, chemical libraries, computational molecular design

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Database Resources in Chemistry

Page: 731

J. Jindřicha,b

a CZ-OPENSCREEN: National Infra¬structure for Chemical Biology, Institute of Molecular Genetics of the Academy of the Sciences of the Czech Republic, Prague, b Department of Organic Chemistry, Faculty of Science, Charles University, Prague

Keywords: chemistry databases, compounds searching, SciFinder, Reaxys, Web of Science, PubChem, ChemSpider, Google Scholar

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Virtual Screening

Page: 738

D. Svozila,b

a CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague, b CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: virtual screening, similarity search, pharmacophore modelling, data fusion

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QSAR – Modelling of Quantitative Relations between Structure and Activity of Chemical Compounds

Page: 747

C. Škutaa and D. Svozila,b

a CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague, b CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: QSAR, biological activity modelling, data mining, virtual screening, applicability domain, conformal prediction

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Molecular Docking as a Tool to Virtually Develop Drugs

Page: 754

M. Šíchoa,b and D. Svozila,b

a CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague, b CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: molecular docking, computer-aided drug design, structure-based drug design, virtual screening

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Estimation of Synthetic Accessibility during Computational Drug Design

Page: 760

M. Voršiláka,b and D. Svozila,b

a CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague, b CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Laboratory of Informatics and Chemistry, University of Chemistry and Technology, Prague

Keywords: chemical space, synthetic feasibility, retrosynthetic analysis, molecular complexity, virtual screening, computational drug design

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Laboratory Information Systems to High-Throughput Screening

Page: 766

T. Müller, D. Sedlák, and P. Bartůněk

CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague

Keywords: high throughput screening, laboratory information management system

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Compound Management – Maintenance of Chemical Compound Libraries for Use in High Throughput Screening

Page: 772

M. Popr, D. Sedlák, and P. Bartůněk

CZ-OPENSCREEN: National Infrastructure for Chemical Biology, Institute of Molecular Genetics of the Academy of Sciences of the Czech Republic, Prague

Keywords: Compound management, High throughput screening, laboratory automation, reformatting, chemical biology, liquid handling, sample storage, DMSO

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Supplementary articles (in Czech)