Pipeline Pilot Integration
|
|
|
- Russell Robinson
- 5 years ago
- Views:
Transcription
1 Pipeline Pilot Integration Szilard Dorant Solutions for Cheminformatics
2 The Component Collection: Quick facts Provides access to ChemAxon tools from Pipeline Pilot Developed and Supported by ChemAxon Free of charge Open source: sources included, may be modified Latest version : 1.7 Release date: May 2010* Requires: JChem / Marvin or newer Pipeline Pilot 7.5 or newer *Planned
3 Available functionality (1/2) Standardizer: structure canonicalization Chemical Terms expressions for filtering and calculations (including logp, logd, pka, HBD, HBA, Isoelectric point, PSA and more) Reactor : smart virtual reaction processing Maximum Common Substructure (MCS) based clustering IUPAC Name <-> Molecule conversion (both directions) JChem Base chemical database: insertion, search and retrieval of structures; create and drop structure tables Marvin applets: structure visualization and editing
4 Available functionality (2/2) Major microspecies (major protonation form) Microspecies distribution Burden eigenvalue descriptor (BCUT) MolConverter: conversion of the wide range of structure formats supported by ChemAxon Markush (generic structure) enumeration Tautomerization: tautomer generation (all, dominant, major, canonical, generic) Conformer generation Image generation
5 Release history - major changes Version 1.7, May 2010 (planned) New components: ChemAxon Image from Molecule, ChemAxon Molecular Table Viewer JChemSearch component upgraded Version 1.6, August 2009 New component: "ChemAxon 3D Conformers" Version 1.5, May 2009 New components: "ChemAxon MolConverter", "ChemAxon Tautomerization", "ChemAxon Markush Enumeration" Version 1.4, November 2008 New components: "LibMCS Clustering", "Molecule to IUPAC Name", "Molecule from IUPAC Name " ChemAxon Reactor" component upgraded Version 1.3, July 2008 New component: Chemical Terms Calculator Version 1.2, March 2008 New components: ChemAxon Reactor, Drop JChem Base Table, Create JChem Base Table
6 Conformer generation Component for 3D conformer generation New in 1.6 Calculation modes: Multiple conformers Lowest energy conformer Options: Maximum number of conformers Diversity limit Optimization limit, hyperfine option Time limit Generate with explicit H atoms Energy unit kcal/mol or KJ/mol, into arbitrary property
7 Image formats: PNG, BMP, JPEG Input either - Pipeline Pilot Molecule - Stricture source (e.g. MRV string) Numerous rendering options, for example: - Image size, background, transparency - Scaling, max scale, atom label size - Various aromatization, dearomatization modes - R/S label, E/Z label, Absolute label options - Mark valence errors - Implicit H display, add/remove explicit H - etc Image Generation High-quality ChemAxon-rendered images New in 1.7
8 HTML Molecular Spreadsheet Scalable molecule and data display New in 1.7 Builds on the architecture of the native Pipeline Pilot component HTML Molecular Table Viewer : well tested architecture for paging and data display Initial image in table can be Pipeline Pilot or ChemAxon rendered On-click of the primary picture various pop-up functions are available: Larger picture (ChemAxon-rendered) Single cell MarvinView applet Structure file: to save or open by desktop application
9 MRV structure source output option Hit coloring (with MRV output) Hit alignment - Rotate - Partial clean Flow-trough ( Query filtering ) mode JChemSearch improvements Database search component refurbished Updated in 1.7 Option for fetching data fields from JChem Base structure table "Search Type" options "Exact" and "Exact fragment" renamed to "Full Structure" and "Full Fragment" respectively New "Search Type" option: "Duplicate Option "Exact Stereo Matching" removed, boolean option "Stereo Search" became 4-state option: "On", "Exact", "Diastereomers", "Off"
10 Planned development Components to ease JChem Cartridge access Fragmenter (RECAP), R-group decomposition Integration with Instant JChem Improvements of several existing components Online documentation Node release cycle is fast and flexible. Please advise us on priority and additional functionality for future node development.
11 Resources Download: Technical support forum: General presentation:
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
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
Command-line tools of ChemAxon: tips and tricks
Command-line tools of ChemAxon: tips and tricks György Pirok Solutions for Cheminformatics Command-line interface A command-line interface (CLI) is a mechanism for interacting with a computer operating
Methods for tautomer enumeration, -searching and -duplicate filtering
Methods for tautomer enumeration, -searching and -duplicate filtering József Szegezdi, Zsolt Mohácsi, Tamás Csizmazia, Szilárd Dóránt, Ákos Papp, György Pirok, Szabolcs Csepregi, Ferenc Csizmadia Solutions
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
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
FROM MOLECULAR FORMULAS TO MARKUSH STRUCTURES
FROM MOLECULAR FORMULAS TO MARKUSH STRUCTURES DIFFERENT LEVELS OF KNOWLEDGE REPRESENTATION IN CHEMISTRY Michael Braden, PhD ACS / San Diego/ 2016 Overview ChemAxon Who are we? Examples/use cases: Create
ICM-Chemist How-To Guide. Version 3.6-1g Last Updated 12/01/2009
ICM-Chemist How-To Guide Version 3.6-1g Last Updated 12/01/2009 ICM-Chemist HOW TO IMPORT, SKETCH AND EDIT CHEMICALS How to access the ICM Molecular Editor. 1. Click here 2. Start sketching How to sketch
ChemAxon. Content. By György Pirok. D Standardization D Virtual Reactions. D Fragmentation. ChemAxon European UGM Visegrad 2008
Transformers f off ChemAxon By György Pirok Content Standardization Virtual Reactions Metabolism M b li P Prediction di i Fragmentation 2 1 Standardization http://www.chemaxon.com/jchem/doc/user/standardizer.html
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
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,
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
DECEMBER 2014 REAXYS R201 ADVANCED STRUCTURE SEARCHING
DECEMBER 2014 REAXYS R201 ADVANCED STRUCTURE SEARCHING 1 NOTES ON REAXYS R201 THIS PRESENTATION COMMENTS AND SUMMARY Outlines how to: a. Perform Substructure and Similarity searches b. Use the functions
Tutorials on Library Design E. Lounkine and J. Bajorath (University of Bonn) C. Muller and A. Varnek (University of Strasbourg)
Tutorials on Library Design E. Lounkine and J. Bajorath (University of Bonn) C. Muller and A. Varnek (University of Strasbourg) The purpose of this tutorial is to generate a library of potential inhibitors
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
Developing CAS Products for Substructure Searching by Chemists. Linda Toler
Developing CAS Products for Substructure Searching by Chemists Linda Toler Developing CAS Products for Substructure Searching Evolution of the CAS Registry Development of substructure searching for CAS
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
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
NMR Predictor. Introduction
NMR Predictor This manual gives a walk-through on how to use the NMR Predictor: Introduction NMR Predictor QuickHelp NMR Predictor Overview Chemical features GUI features Usage Menu system File menu Edit
An area chart emphasizes the trend of each value over time. An area chart also shows the relationship of parts to a whole.
Excel 2003 Creating a Chart Introduction Page 1 By the end of this lesson, learners should be able to: Identify the parts of a chart Identify different types of charts Create an Embedded Chart Create a
Ligand Scout Tutorials
Ligand Scout Tutorials Step : Creating a pharmacophore from a protein-ligand complex. Type ke6 in the upper right area of the screen and press the button Download *+. The protein will be downloaded and
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
Design and Synthesis of the Comprehensive Fragment Library
YOUR INNOVATIVE CHEMISTRY PARTNER IN DRUG DISCOVERY Design and Synthesis of the Comprehensive Fragment Library A 3D Enabled Library for Medicinal Chemistry Discovery Warren S Wade 1, Kuei-Lin Chang 1,
On InChI and evaluating the quality of cross-reference links
Galgonek and Vondrášek Journal of Cheminformatics 2014, 6:15 RESEARCH ARTICLE Open Access On InChI and evaluating the quality of cross-reference links Jakub Galgonek * and Jiří Vondrášek * Abstract Background:
Experiment 1 Scientific Writing Tools
Experiment 1 Scientific Writing Tools OUTCOMES After completing this experiment, the student should be able to: insert a variety of mathematical equations into a Word document. draw line structures of
Create Satellite Image, Draw Maps
Create Satellite Image, Draw Maps 1. The goal Using Google Earth, we want to create and import a background file into our Adviser program. From there, we will be creating paddock boundaries. The accuracy
ISIS/Draw "Quick Start"
ISIS/Draw "Quick Start" Click to print, or click Drawing Molecules * Basic Strategy 5.1 * Drawing Structures with Template tools and template pages 5.2 * Drawing bonds and chains 5.3 * Drawing atoms 5.4
PubChem data extraction and integration using Instant JChem. Oleg Ursu Cristian Bologa Tudor I. Oprea Division of Biocomputing
PubChem data extraction and integration using Instant JChem Oleg Ursu Cristian Bologa Tudor I. Oprea Division of Biocomputing PubChem - why not? Custom SQL queries Pipelining with custom in house or commercial
Performing a Pharmacophore Search using CSD-CrossMiner
Table of Contents Introduction... 2 CSD-CrossMiner Terminology... 2 Overview of CSD-CrossMiner... 3 Searching with a Pharmacophore... 4 Performing a Pharmacophore Search using CSD-CrossMiner Version 2.0
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
Canonical Line Notations
Canonical Line otations InChI vs SMILES Krisztina Boda verview Compound naming InChI SMILES Molecular equivalency Isomorphism Kekule Tautomers Finding duplicates What s Your ame? 1. Unique numbers CAS
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
Building small molecules
Building small molecules Use the Builder (right panel) to build up molecules. Start building clicking a fragment/atom in the builder and it will appear to the workspace. Continue modifying the molecule
Let s continue our discussion on the interaction between Fe(III) and 6,7-dihydroxynaphthalene-2- sulfonate.
Chemistry 5995(133)-8990(013) Bioinorganic Chemistry: The Good, the Bad, and the Potential of Metals Assignment 2- Aqueous Speciation, Magnetism, Redox, UV-Vis Spectroscopy, and Pymol Let s continue our
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
CHEMISTRY COLLECTION Basic Chemistry Guide
CHEMISTRY COLLECTION Basic Chemistry Guide Copyright Notice Copyright 2011 Accelrys Software Inc. All rights reserved. This product (software and/or documentation) is furnished under a License Agreement
ICM-Chemist-Pro How-To Guide. Version 3.6-1h Last Updated 12/29/2009
ICM-Chemist-Pro How-To Guide Version 3.6-1h Last Updated 12/29/2009 ICM-Chemist-Pro ICM 3D LIGAND EDITOR: SETUP 1. Read in a ligand molecule or PDB file. How to setup the ligand in the ICM 3D Ligand Editor.
How to Create a Substance Answer Set
How to Create a Substance Answer Set Select among five search techniques to find substances Since substances can be described by multiple names or other characteristics, SciFinder gives you the flexibility
The econ Planning Suite: CPD Maps and the Con Plan in IDIS for Consortia Grantees Session 1
The econ Planning Suite: CPD Maps and the Con Plan in IDIS for Consortia Grantees Session 1 1 Training Objectives Use CPD Maps to analyze, assess, and compare levels of need in your community Use IDIS
1 An Experimental and Computational Investigation of the Dehydration of 2-Butanol
1 An Experimental and Computational Investigation of the Dehydration of 2-Butanol Summary. 2-Butanol will be dehydrated to a mixture of 1-butene and cis- and trans-2-butene using the method described in
How to add your reactions to generate a Chemistry Space in KNIME
How to add your reactions to generate a Chemistry Space in KNIME Introduction to CoLibri This tutorial is supposed to show how normal drawings of reactions can be easily edited to yield precise reaction
Gridded Ambient Air Pollutant Concentrations for Southern California, User Notes authored by Beau MacDonald, 11/28/2017
Gridded Ambient Air Pollutant Concentrations for Southern California, 1995-2014 User Notes authored by Beau, 11/28/2017 METADATA: Each raster file contains data for one pollutant (NO2, O3, PM2.5, and PM10)
Assignment 1: Molecular Mechanics (PART 2 25 points)
Chemistry 380.37 Fall 2015 Dr. Jean M. Standard September 2, 2015 Assignment 1: Molecular Mechanics (PART 2 25 points) In this assignment, you will perform some additional molecular mechanics calculations
OECD QSAR Toolbox v.4.1. Tutorial illustrating new options of the structure similarity
OECD QSAR Toolbox v.4.1 Tutorial illustrating new options of the structure similarity Outlook Background Aims PubChem features The exercise Workflow 2 Background This presentation is designed to familiarize
BIOVIA ENHANCED STEREOCHEMICAL REPRESENTATION WHITE PAPER
BIOVIA ENHANCED STEREOCHEMICAL REPRESENTATION WHITE PAPER THE CHALLENGE Applied synthetic chemistry has been placing increasing emphasis in recent years on stereochemistry. In the pharmaceutical industry,
COMPOUND REGISTRATION
CONTENTS: Register a New Compound Register a New Batch Search for a Compound Edit a Batch/Create a New Lot Create a New Salt and Isotope Upload an Analytical File Validation Errors Contact Us www.schrodinger.com
Introduction to Structure Preparation and Visualization
Introduction to Structure Preparation and Visualization Created with: Release 2018-4 Prerequisites: Release 2018-2 or higher Access to the internet Categories: Molecular Visualization, Structure-Based
DP Project Development Pvt. Ltd.
Dear Sir/Madam, Greetings!!! Thanks for contacting DP Project Development for your training requirement. DP Project Development is leading professional training provider in GIS technologies and GIS application
est Drive K20 GPUs! Experience The Acceleration Run Computational Chemistry Codes on Tesla K20 GPU today
est Drive K20 GPUs! Experience The Acceleration Run Computational Chemistry Codes on Tesla K20 GPU today Sign up for FREE GPU Test Drive on remotely hosted clusters www.nvidia.com/gputestd rive Shape Searching
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
CDK & Mass Spectrometry
CDK & Mass Spectrometry October 3, 2011 1/18 Stephan Beisken October 3, 2011 EBI is an outstation of the European Molecular Biology Laboratory. Chemistry Development Kit (CDK) An Open Source Java TM Library
Assignment 1: Molecular Mechanics (PART 1 25 points)
Chemistry 380.37 Fall 2015 Dr. Jean M. Standard August 19, 2015 Assignment 1: Molecular Mechanics (PART 1 25 points) In this assignment, you will perform some molecular mechanics calculations using the
Comparing whole genomes
BioNumerics Tutorial: Comparing whole genomes 1 Aim The Chromosome Comparison window in BioNumerics has been designed for large-scale comparison of sequences of unlimited length. In this tutorial you will
Using Phase for Pharmacophore Modelling. 5th European Life Science Bootcamp March, 2017
Using Phase for Pharmacophore Modelling 5th European Life Science Bootcamp March, 2017 Phase: Our Pharmacohore generation tool Significant improvements to Phase methods in 2016 New highly interactive interface
Molecular Modeling and Conformational Analysis with PC Spartan
Molecular Modeling and Conformational Analysis with PC Spartan Introduction Molecular modeling can be done in a variety of ways, from using simple hand-held models to doing sophisticated calculations on
Pymol Practial Guide
Pymol Practial Guide Pymol is a powerful visualizor very convenient to work with protein molecules. Its interface may seem complex at first, but you will see that with a little practice is simple and powerful
Structure Input and Search Documentation
Structure Input and Search Documentation www.infochem.de Version 1.10 March 2016 Dr. Troll-Str. 14 Landsberger Str. 408 82194 Gröbenzell 81241 München Tel: +89 58 30 02 Tel: +89 58 30 02 Fax: +89 58 03
Bridging the Dimensions:
Bridging the Dimensions: Seamless Integration of 3D Structure-based Design and 2D Structure-activity Relationships to Guide Medicinal Chemistry ACS Spring National Meeting. COMP, March 13 th 2016 Marcus
Organometallics & InChI. August 2017
Organometallics & InChI August 2017 The Cambridge Structural Database 900,000+ small-molecule crystal structures Over 60,000 datasets deposited annually Enriched and annotated by experts Structures available
Preparing a PDB File
Figure 1: Schematic view of the ligand-binding domain from the vitamin D receptor (PDB file 1IE9). The crystallographic waters are shown as small spheres and the bound ligand is shown as a CPK model. HO
Bioinformatics tools for phylogeny and visualization. Yanbin Yin
Bioinformatics tools for phylogeny and visualization Yanbin Yin 1 Homework assignment 5 1. Take the MAFFT alignment http://cys.bios.niu.edu/yyin/teach/pbb/purdue.cellwall.list.lignin.f a.aln as input and
Introduction to ArcGIS Server Development
Introduction to ArcGIS Server Development Kevin Deege,, Rob Burke, Kelly Hutchins, and Sathya Prasad ESRI Developer Summit 2008 1 Schedule Introduction to ArcGIS Server Rob and Kevin Questions Break 2:15
Tutorial. Getting started. Sample to Insight. March 31, 2016
Getting started March 31, 2016 Sample to Insight CLC bio, a QIAGEN Company Silkeborgvej 2 Prismet 8000 Aarhus C Denmark Telephone: +45 70 22 32 44 www.clcbio.com support-clcbio@qiagen.com Getting started
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
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
Cross Discipline Analysis made possible with Data Pipelining. J.R. Tozer SciTegic
Cross Discipline Analysis made possible with Data Pipelining J.R. Tozer SciTegic System Genesis Pipelining tool created to automate data processing in cheminformatics Modular system built with generic
Date: Summer Stem Section:
Page 1 of 7 Name: Date: Summer Stem Section: Summer assignment: Build a Molecule Computer Simulation Learning Goals: 1. Students can describe the difference between a molecule name and chemical formula.
The Conformation Search Problem
Jon Sutter Senior Manager Life Sciences R&D jms@accelrys.com Jiabo Li Senior Scientist Life Sciences R&D jli@accelrys.com CAESAR: Conformer Algorithm based on Energy Screening and Recursive Buildup The
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
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
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
OECD QSAR Toolbox v.3.3. Step-by-step example of how to build a userdefined
OECD QSAR Toolbox v.3.3 Step-by-step example of how to build a userdefined QSAR Background Objectives The exercise Workflow of the exercise Outlook 2 Background This is a step-by-step presentation designed
Designing a Quilt with GIMP 2011
Planning your quilt and want to see what it will look like in the fabric you just got from your LQS? You don t need to purchase a super expensive program. Try this and the best part it s FREE!!! *** Please
Practical QSAR and Library Design: Advanced tools for research teams
DS QSAR and Library Design Webinar Practical QSAR and Library Design: Advanced tools for research teams Reservationless-Plus Dial-In Number (US): (866) 519-8942 Reservationless-Plus International Dial-In
Interacting Galaxies
Interacting Galaxies Contents Introduction... 1 Downloads... 1 Selecting Interacting Galaxies to Observe... 2 Measuring the sizes of the Galaxies... 5 Making a Colour Image in IRIS... 8 External Resources...
Fast similarity searching making the virtual real. Stephen Pickett, GSK
Fast similarity searching making the virtual real Stephen Pickett, GSK Introduction Introduction to similarity searching Use cases Why is speed so crucial? Why MadFast? Some performance stats Implementation
Analyzing Small Molecule Data in R
Analyzing Small Molecule Data in R Tyler Backman and Thomas Girke December 12, 2011 Analyzing Small Molecule Data in R Slide 1/49 Introduction CMP Structure Formats Similarity Searching Background Fragment
Instructions for Using Spartan 14
Instructions for Using Spartan 14 Log in to the computer with your Colby ID and password. Click on the Spartan 14 icon in the dock at the bottom of your screen. I. Building Molecules Spartan has one main
AFFH-T User Guide September 2017 AFFH-T User Guide U.S. Department of Housing and Urban Development
AFFH-T User Guide Affirmatively Furthering Fair Housing Data and Mapping Tool v. 4.1 U.S. Department of Housing and Urban Development September 2017 Version 4.1 ❿ September 2017 Page 1 Document History
GCC E x h i b i t i o n N e w s l e t t e r. 8 th GERMAN CONFERENCE ON CHEMOINFORMATICS TOPICS
TOPICS GCC 2012 8 th GERMAN CONFERENCE ON CHEMOINFORMATICS E x h i b i t i o n N e w s l e t t e r List of Exhibitors Pre-Conference Workshops Free Software Session Room Plans Exhibitor One-Pagers www.gdch.de/gcc2012
ATLAS of Biochemistry
ATLAS of Biochemistry USER GUIDE http://lcsb-databases.epfl.ch/atlas/ CONTENT 1 2 3 GET STARTED Create your user account NAVIGATE Curated KEGG reactions ATLAS reactions Pathways Maps USE IT! Fill a gap
Computational Chemistry Lab Module: Conformational Analysis of Alkanes
Introduction Computational Chemistry Lab Module: Conformational Analysis of Alkanes In this experiment, we will use CAChe software package to model the conformations of butane, 2-methylbutane, and substituted
cheminformatics toolkits: a personal perspective
cheminformatics toolkits: a personal perspective Roger Sayle Nextmove software ltd Cambridge uk 1 st RDKit User Group Meeting, London, UK, 4 th October 2012 overview Models of Chemistry Implicit and Explicit
OECD QSAR Toolbox v.4.1. Step-by-step example for predicting skin sensitization accounting for abiotic activation of chemicals
OECD QSAR Toolbox v.4.1 Step-by-step example for predicting skin sensitization accounting for abiotic activation of chemicals Background Outlook Objectives The exercise Workflow 2 Background This is a
Similarity Search. Uwe Koch
Similarity Search Uwe Koch Similarity Search The similar property principle: strurally similar molecules tend to have similar properties. However, structure property discontinuities occur frequently. Relevance
Gridded Traffic Density Estimates for Southern
Gridded Traffic Density Estimates for Southern California, 1995-2014 User Notes authored by Beau, 11/28/2017 METADATA: Each raster file contains Traffic Density data for one year (1995, 2000, 2005, 2010,
BioSolveIT. A Combinatorial Approach for Handling of Protonation and Tautomer Ambiguities in Docking Experiments
BioSolveIT Biology Problems Solved using Information Technology A Combinatorial Approach for andling of Protonation and Tautomer Ambiguities in Docking Experiments Ingo Dramburg BioSolve IT Gmb An der
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
Jack Smith. Center for Environmental, Geotechnical and Applied Science. Marshall University
Jack Smith Center for Environmental, Geotechnical and Applied Science Marshall University -- Division of Science and Research WV Higher Education Policy Commission WVU HPC Summer Institute June 20, 2014
WEB MAP SERVICE (WMS) FOR GEOLOGICAL DATA GEORGE TUDOR
WEB MAP SERVICE (WMS) FOR GEOLOGICAL DATA GEORGE TUDOR WEB MAP SERVICE (WMS) - GENERALITIES Projects with data from different sources Geological data are in different GIS software format Large amount of
Lecture 2. Introduction to ESRI s ArcGIS Desktop and ArcMap
Lecture 2 Introduction to ESRI s ArcGIS Desktop and ArcMap Outline ESRI What is ArcGIS? ArcGIS Desktop ArcMap Overview Views Layers Attribute Tables Help! Scale Tips and Tricks ESRI Environmental Systems
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
A Review: Geographic Information Systems & ArcGIS Basics
A Review: Geographic Information Systems & ArcGIS Basics Geographic Information Systems Geographic Information Science Why is GIS important and what drives it? Applications of GIS ESRI s ArcGIS: A Review
Version 1.2 October 2017 CSD v5.39
Mogul Geometry Check Table of Contents Introduction... 2 Example 1. Using Mogul to assess intramolecular geometry... 3 Example 2. Using Mogul to explain activity data... 5 Conclusions... 8 Further Exercises...
InChI keys as standard global identifiers in chemistry web services. Russ Hillard ACS, Salt Lake City March 2009
InChI keys as standard global identifiers in chemistry web services Russ Hillard ACS, Salt Lake City March 2009 Context of this talk We have created a web service That aggregates sources built independently
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 &
GIS Software. Evolution of GIS Software
GIS Software The geoprocessing engines of GIS Major functions Collect, store, mange, query, analyze and present Key terms Program collections of instructions to manipulate data Package integrated collection
QSAR Modeling of ErbB1 Inhibitors Using Genetic Algorithm-Based Regression
APPLICATION NOTE QSAR Modeling of ErbB1 Inhibitors Using Genetic Algorithm-Based Regression GAINING EFFICIENCY IN QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIPS ErbB1 kinase is the cell-surface receptor
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
Calculating Bond Enthalpies of the Hydrides
Proposed Exercise for the General Chemistry Section of the Teaching with Cache Workbook: Calculating Bond Enthalpies of the Hydrides Contributed by James Foresman, Rachel Fogle, and Jeremy Beck, York College