IntraNets: Chemical Applications and Uses of Web Technologies

Symposium of the Division of Computers in Chemistry at the National American Chemical Society Meeting, Orlando, FL

Session Organizers: Prof. Henry Rzepa, Prof. Steven Bachrach, and Dr. Tom Pierce

1:30-2:00 The Future of Chemistry on the World-Wide Web
Prof. Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY

Since last presenting a talk on this theme in October 1995 at the ACS, an astonishing number of predictions I gave have come true in less than 9 months of development. Here I will describe some of these exciting developments, focusing on VRML 2.0, including Molecular Inventor, and Java. Prime examples of the applications of such technologies to on-line chemical journals, conferences, databases and new generations of Web based "graphical user interfaces" will be given. I will finish with a look at the areas that inevitably develop more slowly, such as standards, how future research in this area might be funded, the task of indexing and searching the increasing morass, and how we may develop mechanisms within our community for recognizing and promoting quality.

2:00-2:30 Infrastructure considerations for using the Intranets for Collaborative R&D Computing
Dr. Dennis Gerson, IBM 1507 LBJ Freeway MS/16077118 Dallas, TX. 75234 USA (214)280-5230,

2:30-3:00 The rapid distribution and analysis of chemical structure information in the form of combinatorial library fragments via web pages
Dr. M. Dominic Ryan, UW-2940, SmithKline Beecham Pharmaceuticals, 709 Swedeland Rd., King of Prussia, PA 19406M. (610)-270-6529

Internal analysis and comparison of molecular databases is an ongoing effort at SB. Communication of the results of this effort was hampered by the need to display thousands of structures to interested parties. Several solutions were possible including loading the structures into molecular database engines such as Unity or Isisbase. However this presents the consumers of this information with an overhead in knowing how to navigate through these commercial applications. The presentation of these results via a web browser has greatly enhanced the ability of chemists to access the information. Not only are they able to rapidly view the results but they can further process the database results with their own analysis. The application provides chemists with novel suggestions for variations on planned combinatorial libraries.

3:00-3:30 Java Implementation of Drug Discovery Applications
Dean Goddette, Tripos Inc. 1699 South Hanley Road St Louis Missouri MO 63144 Tel: 314 647 1099

Web-based browsers offer a new window onto your network that can be used for a variety of specialized applications. Java applets can be built that connect chemists to database searching, pharmacophore recognition, and other software tools more commonly used by the computational modeling community. These applets can be implemented for a broader audience on local "intranets" or made available over the World Wide Web. "Sketch and Fetch" is a Java applet for on-line substructure searching of databases from a Web browser. Hits are returned in a 3D interactive window that allows rotation, translation and scaling.

3:30-4:00 Distributed Quantum Chemistry Calculations via Web-GUI
Udo Schnupf (speaker), Ernest Friedman-Hill and Joseph L. Durant Sandia National Lab, Livermore. Dr. Udo Schnupf, Mail Stop 9055, Sandia National Lab, Livermore, CA, 94551, Voice: 510-294-3155, Fax: 510-294-2276

We will discuss the development of an expert-system that will allow the non-professional to run quantum chemistry software on distributed computers platforms from a Web-GUI. The basic idea is to create an expert-system which will handle the fundamental steps for any given computational problems, e.g. choice of software, choice of computer resources, control of the actual computational process and output display. As interface between user and expert system we have chosen a Web-GUI in which the user can formulate his/her problem in a simple manner. At the heart of the expert-system are intelligent agents, which are responsible for the overall control of the computational task. This combined approach will enormously simplify the use of a heterogeneous computing environment for quantum chemical calculations.

4:00-4:30 Virtual Laboratories in Chemical Research and Education
Iosif I. Vaisman, School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599

New information technologies open a way for efficient collaboration between the laboratories and individual scientists without restrictions on their physical location. Real-time multimedia communication and data sharing enable large scale collaborative projects. Most appropriate for a particular project instruments, computational resources, methodologies from around the world could be employed in the most efficient combinations. Virtual laboratories provide significant educational opportunities, allowing students monitor and participate in the projects

4:30-5:00 A Web-based Electronic Structure Database for Industrial Chemicals
Manton R. Frierson, K. Namboodiri, J. Johnson, and Steven P. Bradbury* Lockheed Martin Services Group, Inc./National Environmental Supercom- puting Center, 135 Washington Ave., Bay City, MI 48708 and *Mid-conti- nent Ecology Division, United States Environmental Protection Agency, 6201 Congdon Blvd. Duluth, MN 55804

Electronic Posters: 5:05-5:30 pm

E-Poster 1 Chemistry on the Internet: The Best of the Web - 1996
Prof Steven Bachrach, Department of Chemistry, Northern Illinois University DeKalb, IL 60115, (815)753-6863 Dr. Tom Pierce, Rohm and Haas, Bristol PA 19007 , Prof. Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY;

In this paper we present the votes cast via the Internet for the "Best Chemical Web Sites". Editors Choices are also presented with our reflections on the current status of the Internet, examining and evaluating the best chemistry internet resources. Commercial, academic and government sites will be evaluated for their inventiveness and information content, along with the style and use of electronic media in presenting a valuable chemistry resource.

E-Poster 2 The Chemical Infobahn in Austria
Christian W. Ekhart* and Klaus Schmaranz**, *Organic Chemistry Department, Graz University of Technology **Information Sciences and Hypermedia Department, Graz University of Technology

Besides the specific electronic databases used for decades in chemistry, a new kind of universal and platform independent interface has arisen with the world wide web browsers. Specific services and chemical data formats can be made accessible locally as Intranet or on a global basis using the Internet via JAVA or browser plug-ins.
While in chemistry information usually remains useful for a century, standards change rapidly within a few months concerning the world wide web. In addition chemical and computational needs have to be satisfied simultaneously as conventional publishing on paper moves to value added electronic publishing of multi dimensional chemical data.
We will show applications in chemical education and research using Hyper-Wave as a tool for access control, authoring, searchable chemical information and source for online web information as well as the production of CD-ROMs. These are important due to the need of documented information to be compatible with the current bibliographical system (libraries and Chemical Abstracts) as well as to "connect" corporate users behind fire walls without security concerns or people who do not have access to the Internet at all.
Since the Internet is far from being a real Infobahn it is essential to chose a system such as HyperWave, inherently capable of mirroring and automatic replication of distributed servers on a corporate or world wide basis.

E-Poster 3 CEX a Language for Exchange of Chemical Information using Web Technology: No More File Format Exchangers!,
Frank Brown, Glaxo Wellcome, 919-483-6291

E-Poster 4 The Orchestration of 3-D Molecular Structures in WWW documents
Anatoli O. Krassavine

ChemSymphony is a platform independent set of interactive JAVA applets that allows 3-D molecular structures to be easily incorporated into HTML documents. The system understands most of the common file formats. The structures can be manipulated in real time, rendered in a variety of styles, and edited by the user. Other functionality includes the ability to browse through databases of chemical structures as well as interfacing to computational programs.
ChemSymphony offers easy and attractive way for new generation of Java-enabled browsers to bring molecular modeling into hypertext documents used in both research and the class room.

E-Poster 5 The Scientific Intranet at Rohm and Haas
T.H. Pierce, Rohm and Haas, PO 419, Bristol PA 19007

The scientific Intranet in the Research Divison at Rohm and Haas has undergone many changes in the last two years. The blending of external information, network search engines and scientific software has changed how some parts of scientific research are done. Examples of some of these issues and their impacts on the internal scientific community will be examined.