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- Representation of Chemical Structures
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1. Representation of chemical structures
- Dr. Thomas Engel
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2. Chemical file formats and line notations
- Prof. Achim Zielesny
- Visualization of Chemical Structure
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3. Common types of visualization of chemical structure
- Prof. Robert M. Hanson
- Basic Algorithms in Cheminformatics
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4. Ring searching and aromaticity detection
- Prof. Dr. Christoph Steinbeck
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5. Substructure searching, similarity calculations and fingerprints
- Mr. Mark Rijnbeek
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6. Canonization, Morgan algorithm, equivalence classes
- Dr. Markus Meringer
- Structure Databases
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7. Storing, searching and dissemination of chemical information
- Prof. Achim Zielesny
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8. Databases, indices and structure-related queries
- Dr. Wolf-Dietrich Ihlenfeldt
- Quantitative Structure-Activity/Property Relationships
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9. Overview of descriptors
- Dr. Jörg Kurt Wegner
- Machine Learning in Cheminformatics
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10. Introduction to machine learning and its application in chemistry
- Dr. Nikolas Fechner
- Cheminformatics in Drug Discovery
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11. Virtual screening
- Dr. John H. Van Drie
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12. Pharmacophore methods in drug discovery
- Dr. John H. Van Drie
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13. Pragmatic virtual fragment-based ligand design
- Dr. Marcus Gastreich
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14. Chemogenomics
- Dr. John P. Overington
- Molecular Modelling
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15. Molecular modelling: empirical methods
- Prof. Tim Clark
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16. Molecular modelling: electronic structure methods
- Prof. Tim Clark
- Computer-Assisted Structure Elucidation
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17. Methods for NMR-spectrum prediction
- Dr. Wolfgang Robien
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18. Cyber-based structure elucidation
- Prof. Morton E. Munk
- The Chemical Semantic Web
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19. Semantic chemistry: an overview
- Dr. Nico Adams
- Open Notebook Science and the Open Access Movement in Chemistry
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20. Open research: motivation, theory, and practice
- Dr. Cameron Neylon
Printable Handouts
Navigable Slide Index
- Introduction
- Representing chemical compounds
- Typical 3D molecular visualizations
- Talk outline
- Typical 3D molecular visualizations - ball and stick
- Typical 3D molecular visualizations - other ways
- Use of color in 3D molecular visualization
- Molecular surfaces - van der Waals
- Molecular surfaces - solvent excluded
- Molecular surfaces - solvent accessible
- Molecular surfaces - mapping by temperature
- Molecular surfaces - electrostatics mapping
- Chapter summary - isosurfaces construction
- Molecular surfaces - isosurfaces (1)
- Molecular surfaces - isosurfaces (2)
- Marching cubes algorithm (1)
- Marching cubes algorithm (2)
- Chapter summary - 3D visualization
- Chapter summary - molecular surfaces
- Chapter summary - isosurface construction
- References and additional reading
Topics Covered
- Representing chemical compounds
- Typical 3D molecular visualizations
- Molecular Surfaces
- Van der Waals
- Solvent excluded
- Solvent accessible
- Mapping data onto molecular surfaces
- Construction of surfaces
- Isosurfaces
- Marching Cubes algorithm
Talk Citation
Hanson, R.M. (2011, May 29). Common types of visualization of chemical structure [Video file]. In The Biomedical & Life Sciences Collection, Henry Stewart Talks. Retrieved April 20, 2024, from https://hstalks.com/bs/2009/.Export Citation (RIS)
Publication History
Financial Disclosures
- Prof. Robert M. Hanson has not informed HSTalks of any commercial/financial relationship that it is appropriate to disclose.