FROM MOLECULAR FORMULAS TO MARKUSH STRUCTURES
|
|
|
- Louisa Bryan
- 5 years ago
- Views:
Transcription
1 FROM MOLECULAR FORMULAS TO MARKUSH STRUCTURES DIFFERENT LEVELS OF KNOWLEDGE REPRESENTATION IN CHEMISTRY Michael Braden, PhD ACS / San Diego/ 2016
2 Overview ChemAxon Who are we? Examples/use cases: Create and Report: Marvin Live Store and Search: Biomolecule Toolkit Analyze and Report: Markush and ChemCurator The Big Picture M. Braden / ACS / San Diego / 2016
3 CHEMAXON Solution-Oriented Cheminformatics
4 General Chemistry Polymer Chemistry Petrochemistry Agrochemistry Flavors and Fragrances Pharmaceutical and Biotech Industry Drug Discovery Small molecules Biological entities Create, search, store, analyze, and share structural and related data Analytical Chemistry M. Braden / ACS / San Diego / 2016
5 Vision Reporting Data Integration ChemAxon Platform Collaboration Analysis Integrated Entity and data agnostic Collaborative Fast Accurate Ease of use Contextual M. Braden / ACS / San Diego / 2016
6 Levels of Chemical Information Representation Constitutional 0/1D bulk properties Topological 2D structures/graphs and fingerprints Geometric 3D structures Energetic response to probing 3D structures M. Braden / ACS / San Diego / 2016
7 Create Store and Search Analyze Report and Share Design Connect Mining Analysis Marvin Plexus Suite Compound Registration Biomolecule Toolkit JChem for Office Instant JChem Discovery Tools Naming JChem for Sharepoint Marvin Live Marvin JS JChem Base Markush Technology ChemCurator JChem Oracle Cartridge JChem Postgres Cartridge Compliance Checker Oracle PostgreSQL M. Braden / ACS / San Diego / 2016 ELN LIMS Data Marts and Warehouses KNIME
8 CREATE AND REPORT Marvin Live Molecule Design and Real Time Collaboration
9 Use Case 1 - Industry Company A - bringing in consultants every week Company B - multiple US East Coast sites, frequent travelling between Company C - global enterprise, facilities on 3 continents Lack of co-location Knowledge silos Duplicate effort M. Braden / ACS / San Diego / 2016
10
11 M. Braden / ACS / San Diego / 2016 Data access plugins
12 M. Braden / ACS / San Diego / 2016 Mining available data
13 M. Braden / ACS / San Diego / 2016 Explore property space
14 Use Case 2 - Academia University professor s office hours Tutoring, working on publications M. Braden / ACS / San Diego / 2016
15 everybody Severity
16 M. Braden / ACS / San Diego / 2016 Reporting
17 Reporting - Plugin automatic capture (who, what, when) save important structures for presentations to desktop tools (SD file, SMILES) to ELN, compound registration M. Braden / ACS / San Diego / 2016
18 STORE AND SEARCH Biomolecule Toolkit Draw, Store, and Search Biomolecules
19 What is the informatics problem? Cheminformatics Sequence based tools MYRMQLLSCIALSLALVTNSAPTSSSTKKT QLQLEHLLLDLQMILNGINNYKNPKLTRML TFKFYMPKKATELKHLQCLEEELKPLEEVL /C=C/C=C(Cc3cc(c(c(c3)OC)Cl)N \C)OC)(NC(=O)O2)O Representation? Tools? Chemical structure-based tools Bioinformatics M. Braden / ACS / San Diego / 2016
20 Unmet needs Store the description of a diverse set of entities relevant for R&D in a single data management environment access stored entities with tools common in cheminformatics and bioinformatics interconvert between domain-specific file format standards pass data between collaborators in different domains M. Braden / ACS / San Diego / 2016
21 Solution: Biomolecule Toolkit Complete, consistent, unambiguous, machine-readable descriptions for any molecular and non-molecular asset in a research and development setting Biomolecules described as sets of attribute value pairs Molecular entities described as combination of chemical building blocks Rules for connecting the building blocks are defined at the atomic level for providing full chemical detail on the resulting Biologic Ambiguity is supported at various levels Ability to complement description with metadata M. Braden / ACS / San Diego / 2016
22 Use case: Search Sequence-based search Chemical substructure search Keyword search Query Substructure: AND ProjectID = PID2 M. Braden / ACS / San Diego / 2016
23 Search example: lysine derivatives, 6-Aha, SMCC linker M. Braden / ACS / San Diego / 2016
24 Search example: lysine derivatives, 6-Aha, SMCC linker M. Braden / ACS / San Diego / 2016
25 Search example: lysine derivatives, 6-Aha, SMCC linker + ProjectID= PID2 M. Braden / ACS / San Diego / 2016
26 Architecture Registration Client Plexus Connect JChem for Office Web Service Layer JChem Base / Biomolecule Toolkit API Data Access Layer Instant JChem Registration DB M. Braden / ACS / San Diego / 2016
27 ANALYZE AND REPORT Markush and ChemCurator Analyze Chemistry in Papers and Patents
28 Markush Representation R-groups Atom lists Bond lists Position variations Link nodes Repeating units Homology groups UGM / San Diego / 2015
29 Markush technologies Search Enumeration Hit visualization Non-hit visualization Overlap Composer UGM / San Diego / 2015
30 Non-hit visualization Differentiating structure parts visualization in target Markush and Query structure. Markush Editor ChemCurator UGM / San Diego / 2015
31 Markush Overlap Overlapping chemical space calculation API Percentage of overlap Overlapping Markush UGM / San Diego / 2015
32 Markush Composer API Markush Editor UGM / San Diego / 2015
33 Computer-assisted chemical data extraction English, Chinese and Japanese N2S Structure Checker Markush Editor Search and representation UGM / San Diego / 2015
34 General document curation Files (XML, PDF, HTML) Google Patents IFI CLAIMS Images (CLiDE & OSRA) UGM / San Diego / 2015
35 Compounds extraction view Project explorer Compound list Annotated document Selected structures UGM / San Diego / 2015
36 Markush extraction view Annotated document Markush editor Structure checker Selected structures Example structures UGM / San Diego / 2015
37 THE BIG PICTURE
38 The Big Picture What should we be doing now? How should we be doing it? Where are things going in the future? M. Braden / ACS / San Diego / 2016
39 THANK YOU Michael Braden, PhD ACS, San Diego, CA March 2016
Ákos Tarcsay CHEMAXON SOLUTIONS
Ákos Tarcsay CHEMAXON SOLUTIONS FINDING NOVEL COMPOUNDS WITH IMPROVED OVERALL PROPERTY PROFILES Two faces of one world Structure Footprint Linked Data Reactions Analytical Batch Phys-Chem Assay Project
Aurora Costache, PhD. CHEMAXON PORTFOLIO WALK THROUGH From toolkits to end-user applications to deliver solutions
Aurora Costache, PhD CHEMAXON PORTFOLIO WALK THROUGH From toolkits to end-user applications to deliver solutions WHO WE ARE Hungarians Romanians Nigerian Czechs Hawaiian Canadian Ukrainians Serbians French
Pipeline Pilot Integration
Pipeline Pilot Integration Szilard Dorant Solutions for Cheminformatics The Component Collection: Quick facts Provides access to ChemAxon tools from Pipeline Pilot Developed and Supported by ChemAxon Free
ChemAxon Partner Session: Arxspan Overview
ChemAxon Partner Session: Arxspan Overview Jim Martin ChemAxon's 13th European User Meeting May 9th-11 th Hotel Novotel Budapest Centrum Arxspan Information Arxspan ArxLab * Massachusetts company * Centralize
The Case for Use Cases
The Case for Use Cases The integration of internal and external chemical information is a vital and complex activity for the pharmaceutical industry. David Walsh, Grail Entropix Ltd Costs of Integrating
Pipeline Pilot Integration
Scientific & technical Presentation Pipeline Pilot Integration Szilárd Dóránt July 2009 The Component Collection: Quick facts Provides access to ChemAxon tools from Pipeline Pilot Free of charge Open source
Analytical data, the web, and standards for unified laboratory informatics databases
Analytical data, the web, and standards for unified laboratory informatics databases Presented By Patrick D. Wheeler & Graham A. McGibbon ACS San Diego 16 March, 2016 Sources Process, Analyze Interfaces,
Farewell, PipelinePilot Migrating the Exquiron cheminformatics platform to KNIME and the ChemAxon technology
Farewell, PipelinePilot Migrating the Exquiron cheminformatics platform to KNIME and the ChemAxon technology Serge P. Parel, PhD ChemAxon User Group Meeting, Budapest 21 st May, 2014 Outline Exquiron Who
Cheminformatics Role in Pharmaceutical Industry. Randal Chen Ph.D. Abbott Laboratories Aug. 23, 2004 ACS
Cheminformatics Role in Pharmaceutical Industry Randal Chen Ph.D. Abbott Laboratories Aug. 23, 2004 ACS Agenda The big picture for pharmaceutical industry Current technological/scientific issues Types
Marvin. Sketching, viewing and predicting properties with Marvin - features, tips and tricks. Gyorgy Pirok. Solutions for Cheminformatics
Marvin Sketching, viewing and predicting properties with Marvin - features, tips and tricks Gyorgy Pirok Solutions for Cheminformatics The Marvin family The Marvin toolkit provides web-enabled components
Expanding the scope of literature data with document to structure tools PatentInformatics applications at Aptuit
Expanding the scope of literature data with document to structure tools PatentInformatics applications at Aptuit Alfonso Pozzan Computational and Analytical Chemistry Drug Design and Discovery Department
Integrated Cheminformatics to Guide Drug Discovery
Integrated Cheminformatics to Guide Drug Discovery Matthew Segall, Ed Champness, Peter Hunt, Tamsin Mansley CINF Drug Discovery Cheminformatics Approaches August 23 rd 2017 Optibrium, StarDrop, Auto-Modeller,
Large Scale Evaluation of Chemical Structure Recognition 4 th Text Mining Symposium in Life Sciences October 10, Dr.
Large Scale Evaluation of Chemical Structure Recognition 4 th Text Mining Symposium in Life Sciences October 10, 2006 Dr. Overview Brief introduction Chemical Structure Recognition (chemocr) Manual conversion
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME
Virtual Libraries and Virtual Screening in Drug Discovery Processes using KNIME Iván Solt Solutions for Cheminformatics Drug Discovery Strategies for known targets High-Throughput Screening (HTS) Cells
Bentley Map Advancing GIS for the World s Infrastructure
Bentley Map Advancing GIS for the World s Infrastructure Presentation Overview Why would you need Bentley Map? What is Bentley Map? Where is Bentley Map Used? Red text signifies new things in Bentley Map
Comprehensive Chemoinformatics since Web-based, client/server, and toolkit approaches. Native Oracle (cartridge) and Microsoft technology.
CambridgeSoft Solutions CambridgeSoft Research Informatics Louis Culot Executive Director, Research Informatics Division Informatics Overview ChemDraw since 1986. Comprehensive Chemoinformatics since 1998.
Rapid Application Development using InforSense Open Workflow and Daylight Technologies Deliver Discovery Value
Rapid Application Development using InforSense Open Workflow and Daylight Technologies Deliver Discovery Value Anthony Arvanites Daylight User Group Meeting March 10, 2005 Outline 1. Company Introduction
Information Extraction from Chemical Images. Discovery Knowledge & Informatics April 24 th, Dr. Marc Zimmermann
Information Extraction from Chemical Images Discovery Knowledge & Informatics April 24 th, 2006 Dr. Available Chemical Information Textbooks Reports Patents Databases Scientific journals and publications
Introducing a Bioinformatics Similarity Search Solution
Introducing a Bioinformatics Similarity Search Solution 1 Page About the APU 3 The APU as a Driver of Similarity Search 3 Similarity Search in Bioinformatics 3 POC: GSI Joins Forces with the Weizmann Institute
Finding the Needle - Reaxys Structure Searching
Finding the Needle - Reaxys Structure Searching Dr. Juergen Swienty-Busch 29. October 2015 Agenda Introduction What is Reaxys? Structure Searching Essentials Editors Substance Model Search Engine and Editors
Data Mining in the Chemical Industry. Overview of presentation
Data Mining in the Chemical Industry Glenn J. Myatt, Ph.D. Partner, Myatt & Johnson, Inc. glenn.myatt@gmail.com verview of presentation verview of the chemical industry Example of the pharmaceutical industry
Bentley Map Advancing GIS for the World s Infrastructure
Bentley Map Advancing GIS for the World s Infrastructure Presentation Overview Why would you need Bentley Map? What is Bentley Map? Where is Bentley Map Used? Why would you need Bentley Map? Because your
CSD. Unlock value from crystal structure information in the CSD
CSD CSD-System Unlock value from crystal structure information in the CSD The Cambridge Structural Database (CSD) is the world s most comprehensive and up-todate knowledge base of crystal structure data,
Large scale classification of chemical reactions from patent data
Large scale classification of chemical reactions from patent data Gregory Landrum NIBR Informatics, Basel Novartis Institutes for BioMedical Research 10th International Conference on Chemical Structures/
Chemical Data Retrieval and Management
Chemical Data Retrieval and Management ChEMBL, ChEBI, and the Chemistry Development Kit Stephan A. Beisken What is EMBL-EBI? Part of the European Molecular Biology Laboratory International, non-profit
Demonstration: Searching patents based on chemical structure using SciFinder
Demonstration: Searching patents based on chemical structure using SciFinder Christian Skotte, CAS and Prof. John Nielsen, UCPH www.cas.org What criteria must a substance meet to be included in the CAS
DRUG DISCOVERY TODAY ELN ELN. Chemistry. Biology. Known ligands. DBs. Generate chemistry ideas. Check chemical feasibility In-house.
DRUG DISCOVERY TODAY Known ligands Chemistry ELN DBs Knowledge survey Therapeutic target Generate chemistry ideas Check chemical feasibility In-house Analyze SAR Synthesize or buy Report Test Journals
Reaxys Managing Complexity
June 2009 Reaxys Managing Complexity Dr. Jürgen Swienty-Busch (j.swienty-busch@elsevier.com) What is Reaxys? Reaxys is Chemistry Covering more than 200 years of organic, organometallic and inorganic chemistry
Reaxys Pipeline Pilot Components Installation and User Guide
1 1 Reaxys Pipeline Pilot components for Pipeline Pilot 9.5 Reaxys Pipeline Pilot Components Installation and User Guide Version 1.0 2 Introduction The Reaxys and Reaxys Medicinal Chemistry Application
Contents 1 Open-Source Tools, Techniques, and Data in Chemoinformatics
Contents 1 Open-Source Tools, Techniques, and Data in Chemoinformatics... 1 1.1 Chemoinformatics... 2 1.1.1 Open-Source Tools... 2 1.1.2 Introduction to Programming Languages... 3 1.2 Chemical Structure
Bentley Geospatial update
Bentley Geospatial update Tallinna, 01.11.2007 Timo Tuukkanen, Bentley Systems Issues today Bentley Map available now detailed introduction to Bentley Map Bentley Geo Web Publisher Bentley Web GIS update,
A powerful site for all chemists CHOICE CRC Handbook of Chemistry and Physics
Chemical Databases Online A powerful site for all chemists CHOICE CRC Handbook of Chemistry and Physics Combined Chemical Dictionary Dictionary of Natural Products Dictionary of Organic Dictionary of Drugs
ArcGIS Deployment Pattern. Azlina Mahad
ArcGIS Deployment Pattern Azlina Mahad Agenda Deployment Options Cloud Portal ArcGIS Server Data Publication Mobile System Management Desktop Web Device ArcGIS An Integrated Web GIS Platform Portal Providing
Chemically Intelligent Experiment Data Management
Chemically Intelligent Experiment Data Management Offering tools specifically designed to optimize the workflow of synthetic, medicinal, process and analytical chemists, the E-WorkBook Suite delivers a
October 6 University Faculty of pharmacy Computer Aided Drug Design Unit
October 6 University Faculty of pharmacy Computer Aided Drug Design Unit CADD@O6U.edu.eg CADD Computer-Aided Drug Design Unit The development of new drugs is no longer a process of trial and error or strokes
ArcGIS. for Server. Understanding our World
ArcGIS for Server Understanding our World ArcGIS for Server Create, Distribute, and Manage GIS Services You can use ArcGIS for Server to create services from your mapping and geographic information system
OFWIM 2017 Annual Conference What Does Web GIS Really Mean for Fish and Wildlife Agencies?
Content Open Mapping OFWIM 2017 Annual Conference What Does Web GIS Really Mean for Fish and Wildlife Agencies? Imagery Spatial Analysis Mike Bialousz, Esri 3D Data Exploration Real-Time Apps Visualization
The MDL Discovery Framework: Data and Application Integration in the Life Sciences
MDL Information Systems Inc. San Leandro, California The MDL Discovery Framework: Data and Application Integration in the Life Sciences 2002 MDL Information Systems, Inc. All rights reserved. No part of
Structure-based approaches to the indexing and retrieval of patent chemistry. Tim Miller Head of Research May 2010
Structure-based approaches to the indexing and retrieval of patent chemistry Tim Miller Head of Research May 2010 TOPICS Chemistry in Patents Structure Indexing of patents New developments Challenges yet
Leveraging the GIS Capability within FlexiCadastre
Managing Local Land Concerns, Maintaining Corporate Governance Leveraging the GIS Capability within FlexiCadastre Regional User Conference, North America May 6 th May 9 th, 2013 Cameron McKellar, Technical
Are You Maximizing The Value Of All Your Data?
Are You Maximizing The Value Of All Your Data? Using The SAS Bridge for ESRI With ArcGIS Business Analyst In A Retail Market Analysis SAS and ESRI: Bringing GIS Mapping and SAS Data Together Presented
Reaxys The Highlights
Reaxys The Highlights What is Reaxys? A brand new workflow solution for research chemists and scientists from related disciplines An extensive repository of reaction and substance property data A resource
The shortest path to chemistry data and literature
R&D SOLUTIONS Reaxys Fact Sheet The shortest path to chemistry data and literature Designed to support the full range of chemistry research, including pharmaceutical development, environmental health &
Chemical Journal Publishing in an Online World. Jason Wilde, Publisher Physical Sciences Nature Publishing Group ACS Spring Meeting 2009
Chemical Journal Publishing in an Online World Jason Wilde, Publisher Physical Sciences Nature Publishing Group ACS Spring Meeting 2009 1 Overview Chemists and chemistry NPG and chemistry Nature Chemistry
Valdosta State University Strategic Research & Analysis
Christopher Neasbitt, Programmer Analyst Associate (cjneasbi@valdosta.edu) Kristina M. Cragg, Ph.D., Assistant to the President for Strategic Research & Analysis (kmcragg@valdosta.edu) Amir Atabekov, Student
DATA SCIENCE SIMPLIFIED USING ARCGIS API FOR PYTHON
DATA SCIENCE SIMPLIFIED USING ARCGIS API FOR PYTHON LEAD CONSULTANT, INFOSYS LIMITED SEZ Survey No. 41 (pt) 50 (pt), Singapore Township PO, Ghatkesar Mandal, Hyderabad, Telengana 500088 Word Limit of the
Chemists are from Mars, Biologists from Venus. Originally published 7th November 2006
Chemists are from Mars, Biologists from Venus Originally published 7th November 2006 Chemists are from Mars, Biologists from Venus Andrew Lemon and Ted Hawkins, The Edge Software Consultancy Ltd Abstract
IUCLID Substance Data
1 Workshop on CEFIC LRI Project EEM9.4 LRI AMBIT with IUCLID6 support and extended search capabilities IUCLID Substance Data Nikolay Kochev Ideaconsult Ltd. Sofia,Bulgaria 2 Chemical structure vs. Substance
Representation of molecular structures. Coutersy of Prof. João Aires-de-Sousa, University of Lisbon, Portugal
Representation of molecular structures Coutersy of Prof. João Aires-de-Sousa, University of Lisbon, Portugal A hierarchy of structure representations Name (S)-Tryptophan 2D Structure 3D Structure Molecular
The Schrödinger KNIME extensions
The Schrödinger KNIME extensions Computational Chemistry and Cheminformatics in a workflow environment Jean-Christophe Mozziconacci Volker Eyrich Topics What are the Schrödinger extensions? Workflow application
CHAPTER 22 GEOGRAPHIC INFORMATION SYSTEMS
CHAPTER 22 GEOGRAPHIC INFORMATION SYSTEMS PURPOSE: This chapter establishes the administration and use of to improve the quality and accessibility of Department s spatial information and support graphical
Portals: Standards in Action
Portals: Standards in Action David Danko ISO TC 211 Metadata Project Leader GIS Standards Consultant-ESRI. Metadata Portals Portal gateway, place of entry Producers Advertise, expose products Share information
Chemical Ontologies. Chemical Ontologies. ChemAxon UGM May 23, 2012
Chemical Ontologies ChemAxon UGM May 23, 2012 Chemical Ontologies OntoChem GmbH Heinrich-Damerow-Str. 4 06120 Halle (Saale) Germany Tel. +49 345 4780472 Fax: +49 345 4780471 mail: info(at)ontochem.com
GIS-based Smart Campus System using 3D Modeling
GIS-based Smart Campus System using 3D Modeling Smita Sengupta GISE Advance Research Lab. IIT Bombay, Powai Mumbai 400 076, India smitas@cse.iitb.ac.in Concept of Smart Campus System Overview of IITB Campus
Chemoinformatics and information management. Peter Willett, University of Sheffield, UK
Chemoinformatics and information management Peter Willett, University of Sheffield, UK verview What is chemoinformatics and why is it necessary Managing structural information Typical facilities in chemoinformatics
Experiences and Directions in National Portals"
FIG Seminar on e-land Administration Innsbruck/Austria 2-4 June 2004 "ESRI's Experiences and Directions in National Portals" Kevin Daugherty Cadastral/Land Records Manager ESRI Topic Points Technology
Building innovative drug discovery alliances. Just in KNIME: Successful Process Driven Drug Discovery
Building innovative drug discovery alliances Just in KIME: Successful Process Driven Drug Discovery Berlin KIME Spring Summit, Feb 2016 Research Informatics @ Evotec Evotec s worldwide operations 2 Pharmaceuticals
Innovation. The Push and Pull at ESRI. September Kevin Daugherty Cadastral/Land Records Industry Solutions Manager
Innovation The Push and Pull at ESRI September 2004 Kevin Daugherty Cadastral/Land Records Industry Solutions Manager The Push and The Pull The Push is the information technology that drives research and
These modules are covered with a brief information and practical in ArcGIS Software and open source software also like QGIS, ILWIS.
Online GIS Training and training modules covered are: 1. ArcGIS, Analysis, Fundamentals and Implementation 2. ArcGIS Web Data Sharing 3. ArcGIS for Desktop 4. ArcGIS for Server These modules are covered
Handling Human Interpreted Analytical Data. Workflows for Pharmaceutical R&D. Presented by Peter Russell
Handling Human Interpreted Analytical Data Workflows for Pharmaceutical R&D Presented by Peter Russell 2011 Survey 88% of R&D organizations lack adequate systems to automatically collect data for reporting,
Regione Umbria. ESRI EMEA User Conference 2010 Rome, October 27th 2010
Direzione Ambiente, Territorio e Infrastrutture Servizio Informatico/Informativo: geografico, ambientale e territoriale ESRI EMEA User Conference 2010 Rome, October 27th 2010 Arch. Ambra Ciarapica, Dott.
Application integration: Providing coherent drug discovery solutions
Application integration: Providing coherent drug discovery solutions Mitch Miller, Manish Sud, LION bioscience, American Chemical Society 22 August 2002 Overview 2 Introduction: exploring application integration
CLRG Biocreative V
CLRG ChemTMiner @ Biocreative V Sobha Lalitha Devi., Sindhuja Gopalan., Vijay Sundar Ram R., Malarkodi C.S., Lakshmi S., Pattabhi RK Rao Computational Linguistics Research Group, AU-KBC Research Centre
Member Level Forecasting Using SAS Enterprise Guide and SAS Forecast Studio
Paper 2240 Member Level Forecasting Using SAS Enterprise Guide and SAS Forecast Studio Prudhvidhar R Perati, Leigh McCormack, BlueCross BlueShield of Tennessee, Inc., an Independent Company of BlueCross
GIS and the Other Enterprise Database
GIS-T T Symposium GIS and the Other Enterprise Database March 31, 2004 Rapid City, South Dakota 1 Introduction Personal thoughts on recent evolution of GIS Shift in perspective from GIScentric to asset-centric
Introduction to ArcGIS Maps for Office. Greg Ponto Scott Ball
Introduction to ArcGIS Maps for Office Greg Ponto Scott Ball Agenda What is Maps for Office? Platform overview What are Apps for the Office? ArcGIS Maps for Office features - Visualization - Geoenrichment
The Schrödinger KNIME extensions
The Schrödinger KNIME extensions Computational Chemistry and Cheminformatics in a workflow environment Jean-Christophe Mozziconacci Volker Eyrich KNIME UGM, Zurich, February 2014 The Schrödinger extensions
Tautomerism in chemical information management systems
Tautomerism in chemical information management systems Dr. Wendy A. Warr http://www.warr.com Tautomerism in chemical information management systems Author: Wendy A. Warr DOI: 10.1007/s10822-010-9338-4
Ignasi Belda, PhD CEO. HPC Advisory Council Spain Conference 2015
Ignasi Belda, PhD CEO HPC Advisory Council Spain Conference 2015 Business lines Molecular Modeling Services We carry out computational chemistry projects using our selfdeveloped and third party technologies
ChemDataExtractor: A toolkit for automated extraction of chemical information from the scientific literature
: A toolkit for automated extraction of chemical information from the scientific literature Callum Court Molecular Engineering, University of Cambridge Supervisor: Dr Jacqueline Cole 1 / 20 Overview 1
Overview. Everywhere. Over everything.
Cadenza Desktop Cadenza Web Cadenza Mobile Cadenza Overview. Everywhere. Over everything. The ultimate GIS and reporting suite. Provide, analyze and report data efficiently. For desktop, web and mobile.
One platform for desktop, web and mobile
One platform for desktop, web and mobile Search and filter Get access to all data thematically filter data in context factually and spatially as well as display it dynamically. Export a selection or send
You are Building Your Organization s Geographic Knowledge
You are Building Your Organization s Geographic Knowledge And Increasingly Making it Available Sharing Data Publishing Maps and Geo-Apps Developing Collaborative Approaches Citizens Knowledge Workers Analysts
ESRI Survey Summit August Clint Brown Director of ESRI Software Products
ESRI Survey Summit August 2006 Clint Brown Director of ESRI Software Products Cadastral Fabric How does Cadastral fit with Survey? Surveyors process raw field observations Survey measurements define high-order
Introduction to Chemoinformatics
Introduction to Chemoinformatics www.dq.fct.unl.pt/cadeiras/qc Prof. João Aires-de-Sousa Email: jas@fct.unl.pt Recommended reading Chemoinformatics - A Textbook, Johann Gasteiger and Thomas Engel, Wiley-VCH
Reaxys Medicinal Chemistry Fact Sheet
R&D SOLUTIONS FOR PHARMA & LIFE SCIENCES Reaxys Medicinal Chemistry Fact Sheet Essential data for lead identification and optimization Reaxys Medicinal Chemistry empowers early discovery in drug development
EEOS 381 -Spatial Databases and GIS Applications
EEOS 381 -Spatial Databases and GIS Applications Lecture 5 Geodatabases What is a Geodatabase? Geographic Database ESRI-coined term A standard RDBMS that stores and manages geographic data A modern object-relational
Capturing Chemistry. What you see is what you get In the world of mechanism and chemical transformations
Capturing Chemistry What you see is what you get In the world of mechanism and chemical transformations Dr. Stephan Schürer ead of Intl. Sci. Content Libraria, Inc. sschurer@libraria.com Distribution of
The Schrödinger KNIME extensions
The Schrödinger KNIME extensions Computational Chemistry and Cheminformatics in a workflow environment Jean-Christophe Mozziconacci Volker Eyrich KNIME UGM, Berlin, February 2015 The Schrödinger Extensions
Washington Master Address Services: Project Overview Ben Vaught, OCIO David Wright, DOR Craig Erickson, DOH Tom Kimpel, OFM
Washington Master Address Services: Project Overview Ben Vaught, OCIO David Wright, DOR Craig Erickson, DOH Tom Kimpel, OFM 2014 IPMA Forum May 21, 2014 Saint Martin's University Lacey, WA March 18 th
Marvin 5.4 A new generation of structure indexing at Elsevier. Dr. Michael Maier, Dr. Heike Nau, Elsevier
Marvin 5.4 A new generation of structure indexing at Elsevier Dr. Michael Maier, Dr. Heike Nau, Elsevier Agenda Elsevier: Reaxys database Compound classes Structure requirements Marvin 5.4 Decision process
Geog 469 GIS Workshop. Managing Enterprise GIS Geodatabases
Geog 469 GIS Workshop Managing Enterprise GIS Geodatabases Outline 1. Why is a geodatabase important for GIS? 2. What is the architecture of a geodatabase? 3. How can we compare and contrast three types
Portal for ArcGIS: An Introduction. Catherine Hynes and Derek Law
Portal for ArcGIS: An Introduction Catherine Hynes and Derek Law Agenda Web GIS pattern Product overview Installation and deployment Configuration options Security options and groups Portal for ArcGIS
Development of a Web-Based GIS Management System for Agricultural Authorities in Iraq
Development of a Web-Based GIS Management System for Agricultural Authorities in Iraq USCID Water Management Conference Phoenix, Arizona April 18, 2013 Gabriele Bonaiti Extension Program Specialist David
Geodatabase An Introduction
2013 Esri International User Conference July 8 12, 2013 San Diego, California Technical Workshop Geodatabase An Introduction David Crawford and Jonathan Murphy Session Path The Geodatabase What is it?
Solved and Unsolved Problems in Chemoinformatics
Solved and Unsolved Problems in Chemoinformatics Johann Gasteiger Computer-Chemie-Centrum University of Erlangen-Nürnberg D-91052 Erlangen, Germany Johann.Gasteiger@fau.de Overview objectives of lecture
The Electronic Representation of Chemical Structures: beyond the low hanging fruit
The Electronic Representation of Chemical Structures: beyond the low hanging fruit How Accelrys Plans to Address the Remaining Challenges in Structure Representation and Searching: Chemically Modified
Хемоінформатика. Докінг. Дизайн ліків. Біоінформатика (3 курс) Лекція 4 (частина 1)
Хемоінформатика. Докінг. Дизайн ліків Біоінформатика (3 курс) Лекція 4 (частина 1) Формати файлів в хемоінформатиці Chemical information is usually provided as files or streams and many formats have been
Integrative Metabolic Fate Prediction and Retrosynthetic Analysis the Semantic Way
Integrative Metabolic Fate Prediction and Retrosynthetic Analysis the Semantic Way Leonid L. Chepelev 1 and Michel Dumontier 1,2,3 1 Department of Biology, Carleton University, 1125 Colonel by Drive, Ottawa,
Spatial Data Management of Bio Regional Assessments Phase 1 for Coal Seam Gas Challenges and Opportunities
Spatial Data Management of Bio Regional Assessments Phase 1 for Coal Seam Gas Challenges and Opportunities By Dr Zaffar Sadiq Mohamed-Ghouse Principal Consultant, Spatial & IT, GHD zaffar.sadiq@ghd.com
Merck Virtual Library (MVL): Deployment, Application, and Future Enhancement
Merck Virtual Library (MVL): Deployment, Application, and Future Enhancement Zhengwei Peng Informatics, Discovery Chemistry, Merck & Co., Inc., Kenilworth, NJ, USA, and ChemAxon UGM, Boston, MA, USA Contents
The CUAHSI Hydrologic Information System
The CUAHSI Hydrologic Information System Presented by Dr. Tim Whiteaker The University of Texas at Austin 18 November, 2010 Session T1B About the Speaker PhD 2004 Research Associate What You Will Learn
European Lead Factory Web Portal Successful operation 3 years on
Tim Dudgeon European Lead Factory Web Portal Successful operation 3 years on About ELF Part of the Innovative Medicines Initiative www.europeanleadfactory.eu IMI supports collaborative research projects
Leveraging Web GIS: An Introduction to the ArcGIS portal
Leveraging Web GIS: An Introduction to the ArcGIS portal Derek Law Product Management DLaw@esri.com Agenda Web GIS pattern Product overview Installation and deployment Configuration options Security options
The Changing Requirements for Informatics Systems During the Growth of a Collaborative Drug Discovery Service Company. Sally Rose BioFocus plc
The Changing Requirements for Informatics Systems During the Growth of a Collaborative Drug Discovery Service Company Sally Rose BioFocus plc Overview History of BioFocus and acquisition of CDD Biological
Esri Overview for Mentor Protégé Program:
Agenda Passionate About Helping You Succeed Esri Overview for Mentor Protégé Program: Northrop Grumman CSSS Jeff Dawley 3 September 2010 Esri Overview ArcGIS as a System ArcGIS 10 - Map Production - Mobile
Geospatial Information for Disease Prevention and Control. INSPIRE Conference 2013
Geospatial Information for Disease Prevention and Control Dr. Virginia Estevez, Senior Expert GIS Florence, 25 th June 2013 ECDC overview ECDC The European Centre for Disease Prevention and Control (ECDC),
Patent Searching using Bayesian Statistics
Patent Searching using Bayesian Statistics Willem van Hoorn, Exscientia Ltd Biovia European Forum, London, June 2017 Contents Who are we? Searching molecules in patents What can Pipeline Pilot do for you?
2010 Oracle Corporation 1
1 Map Views in Oracle Business Intelligence Enterprise Edition, 11g Abhinav Agarwal Jayant Sharma Consulting Product Manager, OBIEE Director, Prod. Mgmt., Oracle Spatial THE FOLLOWING
Searching Substances in Reaxys
Searching Substances in Reaxys Learning Objectives Understand that substances in Reaxys have different sources (e.g., Reaxys, PubChem) and can be found in Document, Reaction and Substance Records Recognize