| Title: | Project ChemVis |
|---|---|
| Event/Location: | DFG Final Workshop VVVDD Phase 1, German National Library, Frankfurt, Germany |
| Date: | 1999-09-28 |
| Duration: | 30 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML, PowerPoint 97 (19 pages) |
| Abstract: | Summary presentation of the research results and demo applications developed during phase 1 of the V3D2 (Distributed Processing and Presentation of Digital Documents) focus project of the German Research Council (DFG). |
| Title: | Chemistry Databases - New Challenges from Internet and Data Mining Applications |
|---|---|
| Event/Location: | Invited Lecture, University of Frankfurt, Germany |
| Date: | 1999-06-31 |
| Duration: | 60 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (39 pages) |
| Abstract: | Chemists both face the problems to localize data which has been measured and should be reused, and to detect patterns in ever growing numbers of structures which are routinely screened in all kind of property evaluation procdures. I introduce a new method for the visualization of commonalities and spots of divergence in clustered structure data sets, and report about an agent-based system for the collection of data on compounds which frees the user from the need to tediously interact personnally with the growing number of data sources - both retrieval and computational services - which are accessible through Internet channels. through inter |
| Title: | Dataflow Programming in a WWW Environment |
|---|---|
| Event/Location: | 5th International Conference on Chemical Structures, Noordwijkerhout, Netherlands |
| Date: | 1999-06-09 |
| Duration: | 30 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (32 pages) |
| Abstract: | Dataflow programming is a possible solution to the interoperability problem of chemical software, especially when implemented in a WWW context. A prototype system for this new paradigm of networked chemical information processing is introduced. |
| Title: | Plug-Ins und Applets für die Chemie im WWW |
|---|---|
| Event/Location: | Haus der Technik, Essen, Germany |
| Date: | 1999-04-29 |
| Duration: | 60 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (33 pages) |
| Abstract: | An overview about applets and plug/in for the presentation and input of chemical structures in a WWW environment. This presentation was part of an educational course for chemistry professionals. |
| Title: | Spectroscopy on the Net - Simulating Infrared Spectra |
|---|---|
| Event/Location: | IuK'99: Dynamic Documents, Jena, Germany |
| Date: | 1999-03-23 |
| Duration: | 10 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (12 pages) |
| Abstract: | This lecture was part of a chemistry focus point about teaching spectroscopy by Internet media. It was held as a jpoint presentation by five lecturers. The full list of topics can be found here. My part was a short account of several of our projects providing access to IR-related computational methodology via the WWW. |
| Title: | Chemische Visualisierung im Internet |
|---|---|
| Event/Location: | V3D2 Workshop, Munich |
| Date: | 1999-02-26 |
| Duration: | 15 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (18 pages) |
| Abstract: | A presentation of our recent research work and prototype development concerning Internet-based chemistry visualization techniques in the context of the V3D3 (distributed processing and distribution of digital documents) interdisciplinary focus project funded by the German Research Council. |
| Title: | Pushing the State of the Art in Internet Chemistry
Databases: The Enhanced NCI Database Browser |
|---|---|
| Event/Location: | 13. CIC Workshop, Bad Dürkheim/Weinstraße |
| Date: | 1998-11-16 |
| Duration: | 20 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (20 pages) |
| Abstract: | The NCI anti-tumor/anti-viral screening database, which contains nearly 250.000 records, is the largest public structure database accessible through the WWW. We report on the design and implementation of the Web interface. We are focussing on the problems of providing a completely platform-independent access to the stored data, crosslinking the database contents to other information sources and exporting the data in formats suitable for further processing. |
| Title: | Integrative Information Technology for Chemistry |
|---|---|
| Event/Location: | Grünenthal GmbH, Aachen, Germany |
| Date: | 1998-11-20 |
| Duration: | 45 mins |
| Languages (Slides/Lecture): | English/German |
| Formats: | HTML (33 pages) |
| Abstract: | An overview about my research interests regarding integration of chemical information with a special focus on Internet applications and intelligent search methodology for the retrieval of chemical data. |
| Title: | The NCI Database, 2nd Release: Interfacing the largest open structure database to the WWW |
|---|---|
| Event/Location: | 8th German-Japanese Workshop on Chemical Information, Karlsruhe, Germany |
| Date: | 1998-16-10 |
| Duration: | 20 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (23 pages) |
| Abstract: | We report on the implementation of an WWW interface to the NCI cancer/anti-viral screening database. The design goal was to create a demonstration of the state of the art regarding the use of fully platform and browser independent techniques to access chemical information on the WWW. |
| Title: | Chemical Dataflow Programming in a WWW environment |
|---|---|
| Event/Location: | Chemint'98, Irvine, USA |
| Date: | 1998-08-14 |
| Duration: | 20 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (18 pages) |
| Abstract: | Chemistry needs new methodologies for the integration of the large variety of processing and informationg generation processes available through todays large choice of computational tools. Dataflow processing in the context of the WWW is a promising approach to solve the problem of integrating distributed computational and visualization tools, but also poses some very specific security and implementation problems. We introduce a prototype of a general-purpose chemistry plug-in which can be used to assemble computational and data analysis recipes from networked sources of data processing, information generation, visualization and data analysis tools. |
| Title: | Integrative Information Technology for Chemistry |
|---|---|
| Event/Location: | Pfizer, Groton, USA |
| Date: | 1998-09-10 |
| Duration: | 30 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (27 pages) |
| Abstract: | An overview about my research interests regarding integration of chemical information with a special focus on Internet applications and intelligent search methodology for the retrieval of chemical data. |
| Title: | Visualizing Chemical Data in the Internet: Data-driven and Interactive Graphics |
|---|---|
| Remark: | Joint presentation with Klaus Engel |
| Event/Location: | CGI'98, Hannover, Germany |
| Date: | 1998-07-23 |
| Duration: | 30 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (34 pages) |
| Abstract: | Chemistry has peculiar visualization requirements among the sciences and is increasingly relying on multidimensional data to depict complex scientific relationships. Since the demands of chemistry are more and more difficult to meet with traditional printed media, chemistry has been very active to embrace the opportunities of WWW-based information services. We present an overview of the foundations of chemical data exchange and visualization in the Internet context. As an example of the exploitation of VRML and Java in the WWW, a demonstration and more detailed explanation of our progressive isosurface rendering applet, which is very useful for the display of molecular orbitals and similar volumetric data, is given. |
| Title: | A General System for the Simulation of Organic Reactions: From Pharmacokinetics to Combinatorial Chemistry |
|---|---|
| Remark: | Replacement speaker for Prof. Gasteiger, does not represent my own research |
| Event/Location: | Dagstuhl-Seminar Modelling and Simulation of Gene and Cell Regulation and Metabolic Pathways, Schloß Dagstuhl, Germany |
| Date: | 1998-07-22 |
| Duration: | 25 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (26 pages) |
| Abstract: | We have recently finished a new version of our reaction prediction
system EROS. Besides numerous improvements in the internal representation
of chemical structures, it allows the simulation of different ways of
running a reaction: from laboratory batch reactions, through combinatorial
chemistry experiments, the degradation of compounds in the environment, all the
way to the modeling of the reactions occurring in a mass spectrometer.
This could be achieved by introducing very general and versatile concepts of reactors, phases and kinetic modes for running a reaction. Building on these concepts, reactions in various kinds of reaction vessels, including cellular compartments, can be handled. Processes such as the events in the uptake, release and metabolism of pharmaceuticals adminstered at certain intervals including the pharmacokinetics can be modelled. It allows the integrated study of several different, but linked processe such as the generation of the products of combinatorial chemistry experiments with the concomitant simulation of the mass spectra of all products. A variety of examples is given, including models of combined enzymatic and spontaneous reactions as occurring in soil chemistry. |
| Title: | Chemie-Infomation im Internet-Kontext |
|---|---|
| Event/Location: | 20. DGD-Tagung '98, Frankfurt/Main, Germany |
| Date: | 1198-05-07 |
| Duration: | 30 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (31 pages) |
| Abstract: | The Internet is an important medium for chemical information transfer and continues to give impluses for new types of information presentation, indexing and information manipulation methods. This lecture gives an overview on the basic principles and state of the art of chemical information handling in the Internet context and presents some forward-looking experimental applications. |
| Title: | Multimediale Chemische Dissertationen |
|---|---|
| Event/Location: | Deutsche Bibliothek, Frankfurt/Main, Germany |
| Date: | 1998-04-20 |
| Duration: | 20 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (28 pages) |
| Abstract: | The presentation and indexing of information contained in chemical dissertations exhibits many peculiarities unique to their scientific field. The basic types of chemical multimedial enhancements, their transport, indexing and presentation are discussed. Highlights and solutions incorporated in the prototypical Informationsreservoir Dissertationen online dissertation project are displayed and analyzed. |
| Title: | Integrierendes Informationsmanagement in der Chemie |
|---|---|
| Event/Location: | Grünenthal GmbH, Aachen, Germany |
| Date: | 1998-01-28 |
| Duration: | 50 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (36 pages) |
| Abstract: | Introduction of general trends of chemical information processing, description of the CACTVS toolkit and examples what you can do with it, finally closing with two visionary chemical information processing applications originating from my own research work. |
| Title: | Strukturelle Gefahrstoff-Informationen im Internet |
|---|---|
| Event/Location: | 13. Münchener Gefahrstoff-Tage, München, Germany |
| Date: | 1997-12-03 |
| Duration: | 1 h |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (33 pages) |
| Abstract: | An introductory course with practical demonstration on techniques to locate information about dangerous chemicals by means of Internet information sources. |
| Title: | Chemical Agents Intelligent Integration of Distributed Information Sources |
|---|---|
| Event/Location: | 12. CIC-Workshop, Männedorf, Switzerland |
| Date: | 1997-11-17 |
| Duration: | 20 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (20 pages) |
| Abstract: | The number of chemical information services and providers is continually increasing. New da
tabases, computational services and other types of information sources are being introduced to
the Internet on a daily basis. Keeping track of these sources, their incompatible user interfaces
and query conventions, and connecting multiple disparate information sources in a meaningful
and efficient way to obtain answers to a particular problem or retrieve a desired piece of data has
become a difficult task.
The new technology of Intelligent Agents bears promise to remedy this situation. Intelligent Agents are a new class of programs which attempt to free their users from the need to know about all details of the transactions leading to the ultimate presentation of a requested piece of data. Agents are capable of automatically generating plans to obtain a requested information, starting with a basic set of user-provided input information, user preferences and directions about the desired character of the results, plus competence limits, such as the amount of money to spend during the attempts to answer an information request. Complex plans can result if the desired information is not available by a single information provider contact but requires the col lection of intermediate information to satisfy the input requirements of more advanced informa tion gathering steps. Fallback options must ensure that temporary outages of services or failures to obtain an expected data value from a selected database do not stop the information gathering process. An Agent is not limited to a fixed and of course immediately outdated set of known in formation sources. It can autonomously learn about new information sources. During the execu tion of a query plan, the Agent contacts brokers and providers to add specific pieces of information needed during the multiple steps and actions which comprise such a plan, and ulti mately reports its findings to the user, learning from the user via feedback about information quality and preferences. In the ideal case, the user simply specifies what he or she wants to know, leaving all the unimportant details of negotiating with information sources to the Agent. Chemistry is especially well suited for this new information retrieval paradigm because of its comparatively well-defined informational objects, such as numerical physico-chemical data, structures, reactions and spectra. We introduce the prototype of a flexible chemical agent frame work and report about our experiences made with this prototypical implementation. Unique problems concerning, among others, the storage and manipulation of an unlimited open set of information items, the portable encapsulation of information source access mechanisms and the generation of efficient retrieval plan networks had to be solved and are of interest for general chemical information processing. |
| Title: | Pushing Chemistry into Webspace:
The CACTVS Toolkit and the WWW |
|---|---|
| Event/Location: | Chemical Information Conference, Nimes, France |
| Date: | 1997-10-22 |
| Duration: | 35 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (26 pages) |
| Abstract: | Chemical information handling is currently undergoing a
major paradigm shift towards web-centric models. However,
current solutions for web-based information handling are
fragmented and lack integration. The programmatic realms
of database and computational method interfacing,
general chemical CGI scripting, client-side helper
applications or visualization and input plug-ins or
applets are separated. The available chemical WWW kits
and programs seem to focus on one of these areas or
are ad-hoc solutions for a single task instead of
providing a general and extensible solution to this
set of conceptually related tasks. We introduce the web-enabled version of the CACTVS toolkit which aims at providing a comprehensive solution for chemical structure handling in a WWW context. |
| Title: | Chemical Documents and the Role of the Chemical Markup Language (CML) |
|---|---|
| Event/Location: | IuK Metadata Meeting at the University of Osnabrück, Osnabrück, Germany |
| Date: | 1997-10-13 |
| Duration: | 30 mins |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (31 pages) |
| Abstract: | The Chemical Markup Language (CML) is an important development for the transport of parsable chemical information through Internet channels. First an introduction is given to classical chemical information exchange. The design principles of XML and CML are elucidated and praktical examples for the usage of CML for chemical information exchange are given. Finally, problems and perspectives are discussed. |
| Title: | Chemistry and the Internet - Chaos or Order? |
|---|---|
| Event/Location: | Novartis Research Center, Vienna, Austria |
| Date: | 1997-09-26 |
| Duration: | 45 mins |
| Languages (Slides/Lecture): | English/German |
| Formats: | HTML (41 pages) |
| Abstract: | This lecture contains three parts: First an overview of the research activities and topics in the Gasteiger research group at the Computer Chemistry Center of the University of Erlangen. Second, the concept, advantages and prototype implementation of sequence descriptor documents for electronic Internet-based publishing are discussed. Finally, the application of chemical agents and my research on this area are explained, demonstrating the usefulness of this model for autonomous, transparent multi-database information retrieval. |
| Title: | Nutzung arbeitsmedizinischer Informationssysteme im Internet |
|---|---|
| Event/Location: | Jahrestagung der Österreichischen Gesellschaft für Arbeitsmedizin, Vienna, Austria |
| Date: | 1997-09-25 |
| Duration: | 1 h (including practical demonstration) |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (41 pages) (not yet converted) |
| Abstract: | This is a low-level introduction for first-time users of Internet information sources, focussing especially on the need of practitioners of occupational medicine to find useful and reliable information concerning health risks and similar topics related to workplace environments. |
| Title: | Overview of Research Interests |
|---|---|
| Event/Location: | MDL Information Systems, San Leando, USA |
| Date: | 1997-09-18 |
| Duration: | 1 h |
| Languages (Slides/Lecture): | English/English |
| Formats: | HTML (47 pages) |
| Abstract: | This is a short, but reasonably comprehensive overview about some higlights of my past and present research activities, starting with my master's thesis and continuing up to the present. Current topics are covered in more detail than the cursory glance at my earliest attempts at scientific work. |
| Title: | Chemical Agents - Transparenter Zugriff auf verteilte Informationssysteme |
|---|---|
| Event/Location: | 26. Annual Meeting of the German Chemical Society (GDCh), Vienna, Austria |
| Date: | 1997-09-09 |
| Duration: | 30 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (21 pages) |
| Abstract: | Chemists are being drowned in a flood of available information. However, the need of detailed knowledge about large numbers of incompatible information sources and the details of their access mechanisms become an increasingly irritating and time-consuming task to keep up with. A new generation of intelligent semi-autonomous retrieval programs, Chemical Agents, have promise to remedy this situation. |
| Title: | Informationsbarrieren in der Chemie - und wie man sie überwindet |
|---|---|
| Event/Location: | Organic Chemistry Seminar at the University of Erlangen-Nürnberg, Erlangen, Germany |
| Date: | 1997-07-29 |
| Duration: | 45 mins |
| Languages (Slides/Lecture): | German/German |
| Formats: | HTML (42 pages) |
| Abstract: | The chemist is surrounded by information sources and cannot
perform his or her science without heavily relying
on previously gathered data, algorithms, methods and ideas.
The amount of available data of all kinds
is exploding. Chemists need new tools channelling the information
flow and acting at least semi-autonomously
in order to be able to cope with the surge of data, freeing
them from the menial tasks of organizing data access and filtering
all items themselves.
Three examples for a new generation of tools from my own
research work are introduced:
|