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Over 150 people in total participated in the workshops. Thank you for your participation! The presentation DiscoveryGate (Alexander Kos), and Reaction Searching in DiscoveryGate (Guenter Grethe) are available as downloads: DiscoveryGate (ca. 5 MB) Searching in DiscoveryGate (ca. 4 Mb) In the case that you want to use the slides in your own presentations, please reference them properly, thank you. We also have some additional information material for the Patent Chemistry Database: PCD Brochure (ca. 1MB) Molcon Article (Ca. 1.4 MB)
Chemoinformatics Workshops ChemInfo 2006 in Poland We give several workshops in Poland. Please make sure you register for the correct one. The workshop in Warsaw is 2 days, where one day is a training day given by Carine Culot, a trainer from Symyx (MDL). People from Elsevier Science will present Scopus and give an overview of other Elsevier products. My talk about DiscoveryGate is an on-line demonstration of the system. Dr. Grethe’s talk about reaction searching is purely educational, and we hope many students take the opportunity to learn that a lot of time of the synthetic chemist is spend in front of the computer. The other presentations of chemoinformatics methods are also educational, and teach what kind of methods are required in modern industrial pharmaceutical research. KRAKOW Date: May 11,
2006 Preliminary Agenda: 10:00 – 10:50
DiscoveryGate (Alexander Kos) WARSAW Agenda for
May 15th 09:30 –
10:15
DiscoveryGate (Alexander Kos)
Agenda for May 16th: 9:00 -
11:30: MDL Patent Chemistry Database - Showing unique advantages with two
examples.
2. Search Compounds with a specific structure element:
12:00 –
13:00 Lunch
16:30 - 17:00 Installation instructions of DiscoveryGate LODZ Date: May 18,
2006 Preliminary Agenda 10:00
DiscoveryGate (Alexander Kos) WROCLAW Date: May
19, 2006 Agenda 10:15
DiscoveryGate
(Alexander Kos) Overview: Chemo – and bioinformatics tools are here to generate, and to handle new dimensions of data. Our task is to introduce you to these tools, give you an understanding of their possibilities and offer solutions that enable the researcher to find answers, instead of spending undue time in getting proficient in the use of a computer program. AKos GmbH is the provider of the largest collection of databases, and software for chemical research & development in your area. We would like to give an overview of our product portfolio in a workshop with presentations and life demonstrations. The workshop will be organized with the help of Symyx (MDL) and Elsevier Science. Registration: Please register by sending an email
with full name and address to
Background Information: DiscoveryGate: All Symyx (MDL) databases are accessed under one user interface via the Internet portal DiscoveryGate (www.discoverygate.com).
Reaction Searching in DiscoveryGate: We have asked Herman Skolnik Award winner Guenter Grethe (http://www.acscinf.org/cinf/awards/grethebio.htm) to prepare a lecture illustrating reaction searching using the databases and integrated Major Reference Works in DiscoveryGate. MDL Patent Chemistry Database is the first database for end-users, which provides patent reactions with their experimental reaction texts, substances with their measured data (e.g. data from bioassays, spectral peaks), prophetic compounds, and Markush structure/reaction display. We have asked Eva Seip, product manager at Symyx (MDL) to illustrate how the data are organized in the Patent Chemistry Database to enable a layman to understand the claims of a patent, and to search for information that is nowhere else published. Scopus is the largest abstract and citation database of research literature and quality web sources. Scopus Citation Tracker, a new feature available to all subscribers that enables researchers to easily evaluate research using citation data. The Scopus Citation Tracker empowers researchers and librarians by providing them with a user-friendly way to more easily and efficiently check and track citation data for the purposes of gaining intelligence about articles, authors, their own published work and research trends. An interface to DiscoveryGate enables the researcher to combine text with structure/reaction searches. Access to electronic journals is automatically enabled in all MDL databases. We will explain how we can add back-issues and other items that are not on public Internet servers. MDL Notebook and Isentris, a platform and architecture to access personal, and on-line information. Imagine you scroll through reactions in your electronic lab journal and you see also the corresponding entry in CrossFire Beilstein. Imagine you choose a solvent, and your physical data from CrossFire Beilstein are added automatically. You add a starting material, and you can choose the supplier from a pop down menu. Normally you search for data, and then you use them. Imagine “search” and “use” goes in one smooth procedure. Personal Chemist ClientThis is an application that combines SQL databases and ISIS/Base. This is an affordable solution for managing data and structures for people that need more data flexibility than ISIS/Base can offer and cannot afford to maintain large systems like ORACLE. PASS - a program for in silico screening enables you to predict 2000 biological effects in greater than 80% probability. We have experimental verification of enrichments of compound selections by a factor of 15. This means an incredible enrichment of 1500% of finding an active compound in a pre-screened selection. We market a large number of chemoinformatics tools to predict and manage data. We will choose a few tools that are priced affordable for chemists at universities and at very small laboratories. Installation demonstration of DiscoveryGate and hands-on practice: Several participants will have had some experience with DiscoveryGate, either by having acquired a license recently or having taken part in the free of charge on-line evaluations. This section is for participants who want to have an on-line evaluation or had no chance to get a short introduction for using DiscoveryGate efficiently. Introductory training and hand-on practice on the MDL Patent Chemistry Database: Using mainly the CrossFire Commander software, we will train people how to work with the database. Dr. Guenter Grethe received his doctorate at the Technical University of Braunschweig (Brunswick) in Germany in 1961 for his work on the total synthesis of tetracycline antibiotics. Guenter Grethe worked as a Research Chemist at Hoffmann-LaRoche in New Jersey for many years on the total synthesis of natural products. In 1972 Professor Todd Wipke, then at Princeton University, introduced him to the use of computers in chemistry, specifically in the field of synthesis planning. This experience led Grethe to introduce early versions of MDL's MACCS and REACCS software while working at Hoffmann-La Roche. After 22 years at Hoffmann-LaRoche, Grethe moved to MDL in 1985, now a wholly owned subsidiary of the scientific publishing giant, Elsevier Science, Inc. where he was Director of Scientific Applications in the Marketing Department. His main interests are currently in reaction databases and reaction data management and he has been especially concerned with enhancing the competency of synthetic chemists in using electronic tools in their day-to-day work. Dr. Guenter Grethe was honored by the Division of Chemical Information of the American Chemical Society (ACS) with its Herman Skolnik Award for 2001. Guenter Grethe is the Chairman of the Chemical Structure Association Trust (CSA Trust).
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