U of M Taras Gerya ETH– Zurich Paul Tackley David Yuen Ja-Ren Lin NTU Taiwan ETH– Zurich.
Reaxys in Education and Research at ETH Zurich
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Transcript of Reaxys in Education and Research at ETH Zurich
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Dr. Jozica Dolenc, ETH Zurich, Chemistry | Biology | Pharmacy Information Center
Reaxys in Education and Research at ETH Zurich
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Agenda
• ETH Zurich and the Chemistry | Biology | Pharmacy Information Center
• Reaxys in Education
• Reaxys in Research
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 2
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ETH Zurich at a Glance
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 3
Founded in 1855
One of the leading international universities for technology and natural sciences • THE World University Ranking: No. 9 (2015/16)• QS World University Ranking: No. 9 (2015/16)• Academic Ranking of World Universities: No. 20 (2015)
Place of study, research and employment for approximately 29’000 people from over 110 different countries• 18’616 students• 498 professors• 8’143 staff members
Nobel Prize Laureates: 21
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ETH Zurich: Organization
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Chemistry | Biology | Pharmacy Information Center
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 5
Joined facility of the Department of Chemistry and Applied Biosciences and the Department of Biology
Scientific information skill center supporting students and researchers• Information resources: databases & tools• Awareness • Education & training• Information consulting & retrieval• Library services• Place to study
Team of 10 members (information consultants for biology, chemistry andpharmacy, library professionals)• Head: Dr. Oliver Renn
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Chemistry | Biology | Pharmacy Information Center
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www.infozentrum.ethz.ch
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Databases and Tools
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Databases and Tools
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Reaxys in Education
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Reaxys trainings are integrated into • Five undergraduate lab courses
Organic Compounds: Synthesis and Properties(Inorganic and Organic Chemistry I)
Searching for Organic Compounds (Organic Chemistry for Students of Biology,Pharmaceutical Sci. and Health Sci. & Techn.)
Searching for Organometallic and InorganicCompounds (Inorganic and Organic Chemistry II)
Searching for Information on Polymers (Practical Laboratory Course for Materials Science Students)
Chemical Engineering Case Studies
• A course for chemistry and life sciences PhD studentsScientific Information Retrieval & Management in Life Sciences and Chemistry
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Questions Most Often Asked by UndergraduateStudents
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• How can I synthesize a given compound
• How can I characterize the compound (melting point, IR spectra,…)
• How toxic is the compound (reagents), how dangerous is the experimental procedure
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How Do You Think Undergraduate Students UsuallyStart a Reaxys Search?
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Students Choose...
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 12
Main reasons:
• Drawing the molecule is time consuming and you have to know its chemical structure
• Chemical names are often complicated and not unique
1. Ask Reaxys, the well known Google-like search bar
2. Create Structure Template from Name
3. Structure editor
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Example 1Synthesis of Cobalt (III) acetylacetonate
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• Co(acac)2
• Molecular formula: C15H21CoO6
Inorganic and Organic Chemistry II: Searching for Organometallic and Inorganic Compounds
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Example 1Ask Reaxys
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Example 1Preparations
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Example 1Exclude Patents
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Example 1Sort by Reactant Availability or Filter by Document Type
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or
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Example 1Characterization, Physical Data
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Example 1Physical Data, Spectra
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Example 1Reaxys Report
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Example 2Synthesis of (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride
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• PdCl2(dppf)
• Molecular formula: C34H28P2FePdCl2
Natalja Früh & Raffael HuberLaboratory of Inorganic Chemistry, ETH Zurich
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Example 2Ask Reaxys
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Example 2Molecular Formula
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Example 2Preparations
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Example 2Exclude Patents
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Example 2Synthesis of 1,1'-bis-(diphenylphosphino)ferrocene
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Reaxys in Research
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 27
Coffee Lectures• 10-minute presentations about databases,
tools and services
• Given in blocks of three weeks, three days a week
• Free coffee or tea is always available
Research Group Menu Card Seminars• Tailored seminars for research groups
• The research groups can create their own Information Menu by choosing an Entrée, Main Course, Dessert, and Special from our Research Group Menu Card
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Questions Most Often Asked by Researchers
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• How can I best define my substructure?
• Can I search for compounds that have a specific property?
• Can I do a batch query in Reaxys?
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How Do You Think Researchers Usually Start a ReaxysSearch?
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Researchers Choose ...
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Main reasons:
• Researchers know their molecules very well (incl. CAS registry number)
• Substructure search and precise reaction searches are possible using the structure editor
CAS registry number or Structure editor, depending on the question asked
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Example 3Searching for Bioactive Derivatives of Epothilone A
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 31
Epothilone A is a natural product with known cancer cell inhibitory activity
• Microtubule-binding agent
Goal: Epothilone A structure optimization for development of new chemotherapeutic drugs
• Structural variations around the epoxide ring• Changes in the size and flexibility of the
C9-C11 segment• Variations at C3• Variations in the thiazole ring
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Example 3Substructure Search
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Example 3Substructure Search
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Example 3Searching for Bioactive Derivatives of Epothilone A
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Example 3
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Epothilone AEpothilone A
Epothilone A aziridine(12S,13S,15S)-cyclopropylepothilone A
Epothilone E
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Example 3Pharmcological Effects
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Example 4Density Data for a Large Set of Compounds
Batch querying
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 37Pascal MerzLaboratory of Physical Chemistry, ETH Zurich
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Example 4Density Data for a Large Set of Compounds
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Example 4Density Data for a Large Set of Compounds
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Example 4Density Data for a Large Set of Compounds
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Reaxys is a Strong and Solid Database
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• Excellent data quality and coverage
• Data is clearly presented
• Simple and intuitive interface
• Advanced search options for those who want more
Working with Reaxys is fun!
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Thank You for Your Attention
Reaxys in Education and Research at ETH Zurich | Dr. Jozica Dolenc | 10. 12. 2015 42