From data to information and from information to knowledge. Ismael Zamora
|
|
|
- Preston Turner
- 5 years ago
- Views:
Transcription
1 2015
2 The Context: Drug Metabolism in Discovery CYP Inhibition IC50 Met Stab HLM Clint/%Remaining Coordination to heme: Type II/I Met Stab Hep Clint/%Remaining Met ID Type of Inhibition Competitive/Non Competitive Met Stab CRP Clint/%Remaining Time Dependent Yes/Maybe/No KCN Yes/Maybe/No GSH Trapping Yes/Maybe/No
3 The Context: Drug Metabolism in Discovery Clearance data 0 % of compound metabolized In HLM (30 min) 94 % of compound metabolized In HLM (30 min) Ahlström MM, et al J Med Chem Sep 6;50(18): Ahlström MM, et al J Med Chem Nov 1;50(22): % of compound metabolized In HLM (30 min)
4 The Context: Drug Metabolism in Discovery Clearance data Crivori P, et al J Comput Aided Mol Des Mar;18(3):
5 Our proposal to increase Metabolism knowledge based on HRMS Server Pending Experiments Approved Experiments Analysis Tools I. Zamora et al Drug Discovery Today: Technologies, , (1), e199 e205
6 Low concentration: 2 mm or lower It has to be fast Structure elucidation Clearance data Can the metabolites be detected? Can be done fast? Dextromephorphan 3A4 2 mm T1/2 = 11 min Clint= 1.2 ml/min*mg From data to information
7 Peak detection and structure elucidation HLM incubation DRM Analysis >90% success (unsupervised) LC/MSMS MS Mass-MetaSite Zelesky V, et al Bioanalysis May;5(10): Li AC, et al Xenobiotica Apr;43(4): Bonn B et al Rapid Commun Mass Spectrom Nov 15;24(21): MSMS Metabolite Prediction Mass & Fragmentation recognition >80% success at rank 1 >95% ranks 1-3 (unsupervised) From data to information
8 Clearance data Can structure of a metabolite be elucidated? From data to information
9 HRMS Clearance data in Drug Discovery: Déjà Vu function From information to knowledge
10 HRMS Clearance data in Drug Discovery: SoM Prediction Zamora I, Afzelius L, Cruciani G. J Med Chem Jun 5;46(12): From information to knowledge
11 Mass-MetaSite WebMetabase GSH Trapping work-flow: Setting up the system Properties Units Flags Groups Filters Protocol Definition Macros Auto- Process Definition Settings From information to knowledge
12 Fragment Analysis This analysis tool is looking in how many times a molecular substructure is present in the parent compounds and how many times it is metabolized following different mechanisms Substructure s that have been found in the experiment analyzed Number of times the substructure appear and number of time it is metabolized Reactions that have been obtained in any of the substructures analyzed From information to knowledge
13 Fragment Analysis Number of reactions that suffer a particular substructure From information to knowledge
14 HRMS Clearance data in Drug Discovery: Kinetic analysis A. Zimmerlin et al, Drug Discovery Today: Technologies 2013, 10( 1), e191 e198 From information to knowledge
15 Cross platform comparison: Molecules Tested Medium to high clearance compounds. Compounds with known metabolites and series for the same family 2N-569S 10P R Z-0822 Dextromethorphan Nefazadone Saquinavir Verapamil Busprione
16 Cross Platform comparison: Short LC time seems to give good peak resolution Buspirone Dextromethorphan Clint Clint System Half Life # Half Life # (ml/min*mg (ml/min*mg (min) metabolites (min) metabolites ) ) Agilent 1 18,9 0,1 8 20,0 0,14 1 Agilent 2 17,7 0,2 8 98,0 0,03 1 Agilent 3 26,8 0,1 9 72,2 0,04 3 Agilent 4 25,0 0,1 8 94,3 0,03 3 Thermo 1 8,7 0,3 4 64,8 0,04 1 Thermo 2 14,0 0,2 8 67,3 0,04 2 Thermo 3 15,3 0, ,1 0,04 1 Thermo 4 15,8 0,2 9 42,8 0,06 1 Thermo 5 14,1 0,2 9 69,8 0,04 1 Thermo 6 14,9 0,2 7 26,4 0,10 1 Waters 1 16,0 0, ,5 0,03 4 Waters 2 15,5 0,2 9 80,3 0,03 1 Waters 3 14,1 0, ,2 0,16 1 Waters 4 15,6 0, ,4 0,03 1 Waters 5 15,5 0, ,8 0,04 1 Waters 6 13,9 0,2 7 66,1 0,04 2 Waters 7 16,1 0,2 7 95,0 0,03 3 Sciex 1 16,4 0,2 7 96,0 0,03 1 Sciex 2 14,5 0,2 7 53,4 0,05 1 Sciex 3 14,2 0,2 6 32,3 0,09 1 Sciex 4 12,9 0,2 4 38,2 0,07 3 Bruker 1 14,4 0, ,0 0,03 3
17 Cross platform Comparison: Soft Spot Analysis
18 Cross platform comparison: Soft Spot Analysis
19 Cross Platform Comparison: Conclusions 1. Big difference in file size depending on acquisition parameters. 2. Processing time is not directly correlate to file size. 3. Processing time depending on untarged (longer)/targeted(shorter) approaches 4. Short LC times do not seem to affect peak quality (4 minutes run gave nice peaks) 5. There is a difference in the number of metabolite detected, although this might be due to the processing and filtering conditions applied. 6. Fragmentation of the molecules is quite conservative over the systems 7. The soft spot results are quite similar across the different instruments.
20 HRMS Clearance data in Drug Discovery: Comparison of metabolic pathways in a congeneric series of compounds From information to knowledge
21 HRMS Clearance data in Drug Discovery: Interaction analysis Bonn B, et ai. Drug Metab Dispos Nov;36(11): doi: From information to knowledge
22 HRMS Clearance data in Drug Discovery: Comparing metabolites across experiments From information to knowledge
23 HRMS Clearance data in Drug Discovery: Comparing metabolites across experiments From information to knowledge
24 HRMS Clearance data in Drug Discovery: Metabolic Pathway From information to knowledge
25 HRMS Clearance data in Drug Discovery: Designing compounds with better properties Can the system propose a chemical replacement to try to stabilize this metabolite? Bergmann R et al J Chem Inf Model Mar;49(3): Fontaine F, et al ChemMedChem Mar;4(3): From information to knowledge
26 HRMS Clearance data in Drug Discovery: Designing compounds with better properties From information to knowledge
27 How to design new/better compounds in a faster way? Site of Metabolism prediction Kinetic analysis: rate limiting step Dejá Vu: old data to the service of the new structure elucidation MS Metabolic profile. One compound many experimental protocols Series Analysis. Structure Metabolism Tables MSMS Design new compounds Metabolic pathway analysis HRMS Search function Interaction Map
28 Co-Authors and contributors Pompeu Fabra University: Esra Cece Tatiana Radchenko Molecular Discovery/Lead Molecular Design: Luca Morettoni Fabien Fontaine Blanca Serra Guillem Plasencia Xavier Pascual Nadia Zara Daniele Gabriele Cruciani Laura Goracci
Accelerating the Metabolite Identification Process Using High Resolution Q-TOF Data and Mass-MetaSite Software
Accelerating the Metabolite Identification Process Using High Resolution Q-TOF Data and Mass-MetaSite Software Application ote Drug discovery and development: Metabolite Identifi cation Authors Yuqin Dai,
At-a-Glance. Verapamil C 27 H 38 N 2 O 4 M+H + =
Application ote #LC-MS 80 Simultaneous Quantitative and Qualitative Measurements in a Single Workflow to Increase Productivity in Primary Drug Metabolism Investigations At-a-Glance n Increased productivity
Confirmation of In Vitro Nefazodone Metabolites using the Superior Fragmentation of the QTRAP 5500 LC/MS/MS System
Confirmation of In Vitro Nefazodone Metabolites using the Superior Fragmentation of the QTRAP 5500 LC/MS/MS System Claire Bramwell-German, Elliott Jones and Daniel Lebre AB SCIEX, Foster City, California
Taking Full Advantage of UHPLC with Agilent 6460A Triple Quadrupole MS. Outline
Taking Full Advantage of UHPLC with Agilent 0A Triple Quadrupole MS Dr. Anabel Fandino R&D Application Scientist LC/MS Division Agilent Technologies Santa Clara, CA utline Ultra High Definition LC/MS using
Powerful Scan Modes of QTRAP System Technology
Powerful Scan Modes of QTRAP System Technology Unique Hybrid Triple Quadrupole Linear Ion Trap Technology Provides Powerful Workflows to Answer Complex Questions with No Compromises While there are many
Yun W. Alelyunas, Mark D. Wrona, Russell J. Mortishire-Smith, Nick Tomczyk, and Paul D. Rainville Waters Corporation, Milford, MA, USA INTRODUCTION
Quantitation by High Resolution Mass Spectrometry: Using Target Enhancement and Tof-MRM to Achieve Femtogram-level On-column Sensitivity for Quantitation of Drugs in Human Plasma Yun W. Alelyunas, Mark
Ultrafast Analysis of Metabolic Stability Assays Using Agilent RapidFire High-resolution MS
Ultrafast Analysis of Metabolic Stability Assays Using Agilent RapidFire High-resolution MS Application Note Drug Discovery Authors Michelle V. Romm, Nikunj Parikh and Vaughn P. Miller Agilent Technologies
A Rapid Approach to the Confirmation of Drug Metabolites in Preclinical and Clinical Bioanalysis Studies
A Rapid Approach to the Confirmation of Drug Metabolites in Preclinical and Clinical Bioanalysis Studies APPLICATION BENEFITS Regulatory guidelines and recommendations place a greater emphasis on the detection
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,
Application Note. Edgar Naegele. Abstract
Fast identification of main drug metabolites by quadrupole time-of-flight LC/MS Measuring accurate MS and MS/MS data with the Agilent 651 Q-TOF LC/MS and identification of main meta-bolites by comparison
Stephen McDonald, Mark D. Wrona, Jeff Goshawk Waters Corporation, Milford, MA, USA INTRODUCTION
Combined with a Deep Understanding of Complex Metabolic Routes to Increase Efficiency in the Metabolite Identification Search Stephen McDonald, Mark D. Wrona, Jeff Goshawk Waters Corporation, Milford,
Measurement of Metabolic Stability Using SIM and Identification of Metabolites by Data Dependent Full-Scan MS/MS and CNL Scanning
Application Note: 349 Measurement of Metabolic Stability Using SIM and Identification of Metabolites by Data Dependent Full-Scan MS/MS and CNL Scanning Peter B Ehmer, Ethirajulu Kantharaj, Katie De Wagter,
Targeted Proteomics Environment
Targeted Proteomics Environment Quantitative Proteomics with Bruker Q-TOF Instruments and Skyline Brendan MacLean Quantitative Proteomics Spectrum-based Spectral counting Isobaric tags Chromatography-based
Analysis of a Verapamil Microsomal Incubation using Metabolite ID and Mass Frontier TM
Application Note: 320 Analysis of a Verapamil Microsomal Incubation using Metabolite ID and Mass Frontier TM Key Words Metabolism Study Structure Elucidation Metabolite ID Mass Frontier Chromatography
Quantum Mechanical Models of P450 Metabolism to Guide Optimization of Metabolic Stability
Quantum Mechanical Models of P450 Metabolism to Guide Optimization of Metabolic Stability Optibrium Webinar 2015, June 17 2015 Jonathan Tyzack, Matthew Segall, Peter Hunt Optibrium, StarDrop, Auto-Modeller
MassHunter TOF/QTOF Users Meeting
MassHunter TOF/QTOF Users Meeting 1 Qualitative Analysis Workflows Workflows in Qualitative Analysis allow the user to only see and work with the areas and dialog boxes they need for their specific tasks
Comprehensive Metabolite Profiling in a Discovery Environment, Coupled Workflows Enabled by HRMS
Thermo E Users Meeting, Somerset, J ctober 12, 2011, 1:50pm Comprehensive Metabolite Profiling in a Discovery Environment, Coupled Workflows Enabled by HRMS Jonathan L. Josephs 1, C. Emily Luk 1, Kate
Applications of LC/MS in Qualitative Drug Metabolite Studies
Applications of LC/M in Qualitative Drug Metabolite tudies Case tudy: Identifying in vivo metabolites in human urine - sample cleanup and LC/M/M strategies Application detection of drug (Vanlev) metabolites
FRAGMENT SCREENING IN LEAD DISCOVERY BY WEAK AFFINITY CHROMATOGRAPHY (WAC )
FRAGMENT SCREENING IN LEAD DISCOVERY BY WEAK AFFINITY CHROMATOGRAPHY (WAC ) SARomics Biostructures AB & Red Glead Discovery AB Medicon Village, Lund, Sweden Fragment-based lead discovery The basic idea:
Multi-stage Mass Spectrometry up to MS 4 on a QTof System
Valerie Koppen, 1 Russell Mortishire-Smith, 2 Filip Cuyckens 1 1 Janssen R&D, Beerse, Belgium 2 Waters Corporation, Wilmslow, United Kingdom APPLICATION BENEFITS This application note illustrates how multi-stage
Translational Biomarker Core
Translational Biomarker Core Instrumentation Thermo Scientific TSQ Quantum Triple Quadrupole Mass Spectrometers. There are two TSQ Quantum Ultra AM instruments available in the TBC. The TSQ Quantum Ultra
Computer-assisted analysis of complex natural product extracts
Computer-assisted analysis of complex natural product extracts Detection of known and identification of unknown compounds from Q-TF mass spectrometry with the Agilent MassHunter Metabolite ID software
Compounding insights Thermo Scientific Compound Discoverer Software
Compounding insights Thermo Scientific Compound Discoverer Software Integrated, complete, toolset solves small-molecule analysis challenges Thermo Scientific Orbitrap mass spectrometers produce information-rich
Use of Charged Aerosol Detection as an Orthogonal Quantification Technique for Drug Metabolites in Safety Testing (MIST)
Use of harged Aerosol Detection as an rthogonal Quantification Technique for Drug Metabolites in Safety Testing (MIST) hristopher rafts, Bruce Bailey, Marc Plante, John Waraska, Paul Gamache, and Ian Acworth
AB SCIEX SelexION Technology Used to Improve Mass Spectral Library Searching Scores by Removal of Isobaric Interferences
AB SCIEX SelexION Technology Used to Improve Mass Spectral Library Searching s by Removal of Isobaric Interferences Differential Mobility Used as a Tool to Address Selectivity Challenges Adrian M. Taylor
Towards Physics-based Models for ADME/Tox. Tyler Day
Towards Physics-based Models for ADME/Tox Tyler Day Overview Motivation Application: P450 Site of Metabolism Application: Membrane Permeability Future Directions and Applications Motivation Advantages
Metabolomics in an Identity Crisis? Am I a Feature or a Compound? The world leader in serving science
Metabolomics in an Identity Crisis? Am I a Feature or a Compound? The world leader in serving science Agenda 1 2 3 Unknown Analysis in Metabolomics Determining Features and Compounds for Data Reduction
GAMINGRE 8/1/ of 7
FYE 09/30/92 JULY 92 0.00 254,550.00 0.00 0 0 0 0 0 0 0 0 0 254,550.00 0.00 0.00 0.00 0.00 254,550.00 AUG 10,616,710.31 5,299.95 845,656.83 84,565.68 61,084.86 23,480.82 339,734.73 135,893.89 67,946.95
Study of Non-Covalent Complexes by ESI-MS. By Quinn Tays
Study of Non-Covalent Complexes by ESI-MS By Quinn Tays History Overview Background Electrospray Ionization How it is used in study of noncovalent interactions Uses of the Technique Types of molecules
Key Words Q Exactive, Accela, MetQuest, Mass Frontier, Drug Discovery
Metabolite Stability Screening and Hotspot Metabolite Identification by Combining High-Resolution, Accurate-Mass Nonselective and Selective Fragmentation Tim Stratton, Caroline Ding, Yingying Huang, Dan
Enamine Golden Fragment Library
Enamine Golden Fragment Library 14 March 216 1794 compounds deliverable as entire set or as selected items. Fragment Based Drug Discovery (FBDD) [1,2] demonstrates remarkable results: more than 3 compounds
Handbook of. Metabolic Pathways. of Xenobiotics. Editor-in-Chief
Handbook of Metabolic Pathways of Xenobiotics Editor-in-Chief Dr Philip W. Lee East China University of Science and Technology Shanghai, People's Republic of China WILEY Contents of Volume 2 About the
An Evaluation of Various High-Resolution, Accurate-Mass Scan Modes for In Vitro Drug Discovery Screening
An Evaluation of Various High-Resolution, Accurate-Mass Scan Modes for In Vitro Drug Discovery Screening Jonathan McNally, 1 Nicholas Duczak Jr., 1 Patrick Bennett, 1 Francois Espourteille, and Maciej
FUTURE CONFIRMATORY CRITERIA
FUTURE CONFIRMATORY CRITERIA Revision CD 2002/657 Marco Blokland, Bjorn Berendsen, Hans Mol, Leen van Ginkel, Saskia Sterk REVISION 2 Revision 2002/657 EU Commission has explicitly asked for a revision
Drug Design 2. Oliver Kohlbacher. Winter 2009/ QSAR Part 4: Selected Chapters
Drug Design 2 Oliver Kohlbacher Winter 2009/2010 11. QSAR Part 4: Selected Chapters Abt. Simulation biologischer Systeme WSI/ZBIT, Eberhard-Karls-Universität Tübingen Overview GRIND GRid-INDependent Descriptors
CYP Time Dependent Inhibition Atypical Kinetics. Ken Korzekwa Temple University School of Pharmacy and Kinetics & Simulation, LLC
CYP Time Dependent Inhibition Atypical Kinetics Ken Korzekwa Temple University School of Pharmacy and Kinetics & Simulation, LLC Acknowledgements TUSP Swati Nagar Jaydeep Yadav Pharma - Donald Tweedie
Digitalisierung im Metabolismus-Labor
Digitalisierung im Metabolismus-Labor N. Kohl, H. Krüger, K. Schmeer, Grünenthal GmbH 3. Analytik-Tag, IUTA, 15.11.2018 1 Contents 1. Metabolism, definition and tasks 2. Lab organisation 3. Linking-up;
Natural Products. Innovation with Integrity. High Performance NMR Solutions for Analysis NMR
Natural Products High Performance NMR Solutions for Analysis Innovation with Integrity NMR NMR Spectroscopy Continuous advancement in Bruker s NMR technology allows researchers to push the boundaries for
A Q-TOF Generated, Metabolomics- Specifi c LC/MS/MS Library Facilitates Identifi cation of Metabolites in Malaria Infected Erythrocytes
A Q-TOF Generated, Metabolomics- Specifi c LC/MS/MS Library Facilitates Identifi cation of Metabolites in Malaria Infected Erythrocytes Application Note Clinical Research Authors Theodore R. Sana, PhD
Ultrafast Analysis of Methadone and Metabolite EDDP in Urine by the Agilent RapidFire High-Throughput Mass Spectrometry System
Ultrafast Analysis of and Metabolite in Urine by the Agilent RapidFire High-Throughput Mass Spectrometry System Application Note Forensic Toxicology Authors Mohamed Youssef and Vaughn P. Miller Agilent
Metabolite Identification and Characterization by Mining Mass Spectrometry Data with SAS and Python
PharmaSUG 2018 - Paper AD34 Metabolite Identification and Characterization by Mining Mass Spectrometry Data with SAS and Python Kristen Cardinal, Colorado Springs, Colorado, United States Hao Sun, Sun
Skyline Small Molecule Targets
Skyline Small Molecule Targets The Skyline Targeted Proteomics Environment provides informative visual displays of the raw mass spectrometer data you import into your Skyline documents. Originally developed
Quan/Qual Analyses. Unmatched Confidence for. Thermo Scientific Q Exactive Orbitrap LC-MS/MS System. Identify Quantify Confirm
26.1645 165.91 33.267 Thermo Scientific Q Exactive rbitrap LC-MS/MS System Unmatched Confidence for Quan/Qual Analyses Identify Quantify Confirm Quanfirmation \ kwän-f r-'m -shän\ n 1 : the ability to
KNIME-based scoring functions in Muse 3.0. KNIME User Group Meeting 2013 Fabian Bös
KIME-based scoring functions in Muse 3.0 KIME User Group Meeting 2013 Fabian Bös Certara Mission: End-to-End Model-Based Drug Development Certara was formed by acquiring and integrating Tripos, Pharsight,
Finnigan LCQ Advantage MAX
www.ietltd.com Proudly serving laboratories worldwide since 1979 CALL +847.913.0777 for Refurbished & Certified Lab Equipment Finnigan LCQ Advantage MAX The Finnigan LCQ Advantage MAX ion trap mass spectrometer
Computational chemical biology to address non-traditional drug targets. John Karanicolas
Computational chemical biology to address non-traditional drug targets John Karanicolas Our computational toolbox Structure-based approaches Ligand-based approaches Detailed MD simulations 2D fingerprints
Photochemical synthesis of 3-azabicyclo[3.2.0]heptanes: advanced building blocks for drug discovery
![Photochemical synthesis of 3-azabicyclo[3.2.0]heptanes: advanced building blocks for drug discovery](/thumbs/88/116006983.jpg "Photochemical synthesis of 3-azabicyclo[3.2.0]heptanes: advanced building blocks for drug discovery")
Photochemical synthesis of 3-azabicyclo[3.2.0]heptanes: advanced building blocks for drug discovery Aleksandr V. Denisenko, a,b Tetiana Druzhenko, c Yevhen Skalenko, a Maryna Samoilenko, b Oleksandr O.
Using AutoDock for Virtual Screening
Using AutoDock for Virtual Screening CUHK Croucher ASI Workshop 2011 Stefano Forli, PhD Prof. Arthur J. Olson, Ph.D Molecular Graphics Lab Screening and Virtual Screening The ultimate tool for identifying
Making Sense of Differences in LCMS Data: Integrated Tools
Making Sense of Differences in LCMS Data: Integrated Tools David A. Weil Agilent Technologies MassHunter Overview Page 1 March 2008 How Clean is our Water?... Page 2 Chemical Residue Analysis.... From
MetWorks Metabolite Identification Software
m a s s s p e c t r o m e t r y MetWorks Metabolite Identification Software Enabling Confident Analysis of Metabolism Data Part of Thermo Fisher Scientific MetWorks Software for the Confident Analysis
Florida Courts E-Filing Authority Board. Service Desk Report March 2019
Florida Courts E-Filing Authority Board Service Desk Report March 219 Customer Service Incidents March 219 Status January 219 February 219 March 219 Incidents Received 3,261 3,51 3,118 Incidents Worked
Stephen McDonald and Mark D. Wrona Waters Corporation, Milford, MA, USA INT RO DU C T ION. Batch-from-Structure Analysis WAT E R S SO LU T IONS
Chemical Intelligence in UNIFI: Enhancing in-silico Decision Making to Provide Confident and Accurate Results for Metabolite Identification Experiments Stephen McDonald and Mark D. Wrona Waters Corporation,
Simplified Approaches to Impurity Identification using Accurate Mass UPLC/MS
Simplified Approaches to Impurity Identification using Accurate Mass UPLC/MS Marian Twohig, Michael D. Jones, Dominic Moore, Peter Lee, and Robert Plumb Waters Corporation, Milford, MA, USA APPLICATION
Performing Peptide Bioanalysis Using High Resolution Mass Spectrometry with Target Enhancement MRM Acquisition
Performing Peptide Bioanalysis Using High Resolution Mass Spectrometry with Target Enhancement MRM Acquisition Yun Wang Alelyunas, Mark D. Wrona, and Nick Tomczyk Waters Corporation, Milford, MA, USA GOAL
High-Field Orbitrap Creating new possibilities
Thermo Scientific Orbitrap Elite Hybrid Mass Spectrometer High-Field Orbitrap Creating new possibilities Ultrahigh resolution Faster scanning Higher sensitivity Complementary fragmentation The highest
MassHunter Software Overview
MassHunter Software Overview 1 Qualitative Analysis Workflows Workflows in Qualitative Analysis allow the user to only see and work with the areas and dialog boxes they need for their specific tasks A
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,
Automatic Generation of Extract ion Chromatogram for Mass Spectral Peaks with Specific Isotope Labeled Patterns
Cerno Bioscience Poster TPO #260 from ASMS 2007, reformatted for readability Page 1 Automatic Generation of Extract ion Chromatogram for Mass Spectral Peaks with Specific Isotope Labeled Patterns Mark
Using the ACD/MS Manager Software with Agilent 1100 Series LC/MS Systems. Application Note
Using the ACD/MS Manager Software with Agilent 1100 Series LC/MS Systems Application Note Bryan Miller, Christine Miller, Paul Goodley, Masahiko Takino Introduction ACD/MS Manager software from Advanced
Application Note. Edgar Naegele. Abstract
Agilent MassHunter Fast computer aided analysis of LC/ESI-TF data from complex natural product extracts Part 1: Analysis of Agilent 6210 TF data with the Molecular Feature Extractor in MassHunter Workstation
Application Note LCMS-112 A Fully Automated Two-Step Procedure for Quality Control of Synthetic Peptides
Application Note LCMS-112 A Fully Automated Two-Step Procedure for Quality Control of Synthetic Peptides Abstract Here we describe a two-step QC procedure for synthetic peptides. In the first step, the
Rapid method development to study plasma stability of diverse pharmaceutical compounds using Rapid Resolution LC and triple quadrupole MS
Rapid method development to study plasma stability of diverse pharmaceutical compounds using Rapid Resolution LC and triple quadrupole MS Application Note Drug Discovery Authors Srividya Kailasam Agilent
Introduction to the Q Trap LC/MS/MS System
www.ietltd.com Proudly serving laboratories worldwide since 1979 CALL +1.847.913.0777 for Refurbished & Certified Lab Equipment ABI Q Trap LC/MS/MS Introduction to the Q Trap LC/MS/MS System The Q Trap
FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION
FORENSIC TOXICOLOGY SCREENING APPLICATION SOLUTION A purpose-built collection of the best-inclass components for forensic toxicology Whether you re challenged to present reliable and secure forensic sample
Using Bayesian Statistics to Predict Water Affinity and Behavior in Protein Binding Sites. J. Andrew Surface
Using Bayesian Statistics to Predict Water Affinity and Behavior in Protein Binding Sites Introduction J. Andrew Surface Hampden-Sydney College / Virginia Commonwealth University In the past several decades
Time depending inhibition with atypical kinetics, what is one to do? Ken Korzekwa Temple University School of Pharmacy
Time depending inhibition with atypical kinetics, what is one to do? Ken Korzekwa Temple University School of harmacy Acknowledgements TUS Swati Nagar Jaydeep Yadav harma - Donald Tweedie - Andrea Whitcher-Johnstone
Analytical Roche Benefits and Hurdles of ACD Software. Josef Schneider ACD/Labs Symposium on Laboratory Intelligence Jun 19-20, 2013
Analytical Chemistry @ Roche Benefits and Hurdles of ACD Software Josef Schneider ACD/Labs Symposium on Laboratory Intelligence Jun 19-20, 2013 Drug Discovery "Making discoveries that matter" MedChem,
A Platform to Identify Endogenous Metabolites Using a Novel High Performance Orbitrap MS and the mzcloud Library
A Platform to Identify Endogenous Metabolites Using a Novel High Performance Orbitrap MS and the mzcloud Library Junhua Wang, 1 David A. Peake, 1 Robert Mistrik, 2 Yingying Huang 1 1 Thermo Fisher Scientific
Intelligent NMR productivity tools
Intelligent NMR productivity tools Till Kühn VP Applications Development Pittsburgh April 2016 Innovation with Integrity A week in the life of Brian Brian Works in a hypothetical pharma company / university
A Workflow Approach for the Identification and Structural Elucidation of Impurities of Quetiapine Hemifumarate Drug Substance
A Workflow Approach for the Identification and Structural Elucidation of Impurities of Quetiapine Hemifumarate Drug Substance Michael D. Jones, Marian Twohig, Karen Haas, and Robert S. Plumb Waters Corporation,
NEW TOOLS FOR FINDING AND IDENTIFYING METABOLITES IN A METABOLOMICS WORKFLOW
NEW TOOLS FOR FINDING AND IDENTIFYING METABOLITES IN A METABOLOMICS WORKFLOW Julia E. Wingate 1 ; Elliott Jones 2 ; Armin Graber 3 ; Klaus Weinberger 3 1Applied Biosystems, Toronto, Canada; 2Applied Biosystems,
Mass Spectrometry. Hyphenated Techniques GC-MS LC-MS and MS-MS
Mass Spectrometry Hyphenated Techniques GC-MS LC-MS and MS-MS Reasons for Using Chromatography with MS Mixture analysis by MS alone is difficult Fragmentation from ionization (EI or CI) Fragments from
Metabolomics Batch Data Analysis Workflow to Characterize Differential Metabolites in Bacteria
Metabolomics Batch Data Analysis Workflow to Characterize Differential Metabolites in Bacteria Application Note Authors Yuqin Dai and Steven M. Fischer Agilent Technologies, Inc. Santa Clara, CA, USA Abstract
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?
Multi-residue analysis of pesticides by GC-HRMS
An Executive Summary Multi-residue analysis of pesticides by GC-HRMS Dr. Hans Mol is senior scientist at RIKILT- Wageningen UR Introduction Regulatory authorities throughout the world set and enforce strict
Chiral Method Development in LC/MS Using Macrocyclic Glycopeptide CSPs
Chiral Method Development in LC/MS Using Macrocyclic Glycopeptide CSPs J. T. Lee 1, T. E. Beesley 1, Meera Desai 2 1 Advanced Separation Technologies Inc. (astec) 37 Leslie Court, P.. Box 297 Whippany,
OECD QSAR Toolbox v.4.1. Tutorial illustrating new options for grouping with metabolism
OECD QSAR Toolbox v.4.1 Tutorial illustrating new options for grouping with metabolism Outlook Background Objectives Specific Aims The exercise Workflow 2 Background Grouping with metabolism is a procedure
INVESTIGATION OF A BICYCLO [1.1.1]PENTANE AS A PHENYL REPLACEMENT WITHIN AN LpPLA 2 INHIBITOR
![INVESTIGATION OF A BICYCLO [1.1.1]PENTANE AS A PHENYL REPLACEMENT WITHIN AN LpPLA 2 INHIBITOR](/thumbs/71/65562448.jpg "INVESTIGATION OF A BICYCLO [1.1.1]PENTANE AS A PHENYL REPLACEMENT WITHIN AN LpPLA 2 INHIBITOR")
INVESTIGATION OF A BICYCLO [1.1.1]PENTANE AS A PHENYL REPLACEMENT WITHIN AN LpPLA 2 INHIBITOR Measom, N. D.; Down, K. D.; Hirst, D. J.; Jamieson, C.; Manas, E. S.; Patel, V. K.; and Somers, D. O. Celeste
4000 Q TRAP LC/MS/MS System. Advanced Linear Ion Trap technology at the highest level of sensitivity 4000 QTRAP. LC/MS/MS System
4000 Q TRAP LC/MS/MS System Advanced Linear Ion Trap technology at the highest level of sensitivity 4000 QTRAP LC/MS/MS System The highest performance ion trap and the highest sensitivity triple quad.
* Author to whom correspondence should be addressed; Tel.: ; Fax:
Int. J. Mol. Sci. 2013, 14, 19716-19730; doi:10.3390/ijms141019716 Technical Note OPEN ACCESS International Journal of Molecular Sciences ISSN 1422-0067 www.mdpi.com/journal/ijms A Computational Drug Metabolite
Selecting and planning for the right mass spectrometer
Selecting and planning for the right mass spectrometer MSACL US 2018 Palm Springs, CA Wednesday, January 24th Deborah French Ph.D., DABCC, FACB University of California San Francisco Learning Objectives
Mass Spectrometry. Quantitative Mass Spectrometry Chiral Mass Spectrometry
Mass Spectrometry Quantitative Mass Spectrometry Chiral Mass Spectrometry Quantitation by MS Goal is to develop methodology to sensitively, specifically, accurately and rapidly measure one or more compounds
WADA Technical Document TD2003IDCR
IDENTIFICATION CRITERIA FOR QUALITATIVE ASSAYS INCORPORATING CHROMATOGRAPHY AND MASS SPECTROMETRY The appropriate analytical characteristics must be documented for a particular assay. The Laboratory must
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
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
TANDEM MASS SPECTROSCOPY
TANDEM MASS SPECTROSCOPY 1 MASS SPECTROMETER TYPES OF MASS SPECTROMETER PRINCIPLE TANDEM MASS SPECTROMETER INSTRUMENTATION QUADRAPOLE MASS ANALYZER TRIPLE QUADRAPOLE MASS ANALYZER TIME OF FLIGHT MASS ANALYSER
Targeted Covalent Inhibitors: A Risk-Benefit Perspective
Targeted Covalent Inhibitors: A Risk-Benefit Perspective 2014 AAPS Annual Meeting and Exposition San Diego, CA, November 4, 2014 Thomas A. Baillie School of Pharmacy University of Washington Seattle, WA
Identification and Characterization of an Isolated Impurity Fraction: Analysis of an Unknown Degradant Found in Quetiapine Fumarate
Identification and Characterization of an Isolated Impurity Fraction: Analysis of an Unknown Degradant Found in Quetiapine Fumarate Michael D. Jones, Xiang Jin Song, Robert S. Plumb, Peter J. Lee, and
SUSPECT AND NON-TARGET SCREENING OF ORGANIC MICROPOLLUTANTS IN WASTEWATER THROUGH THE DEVELOPMENT OF A LC-HRMS BASED WORKFLOW
SUSPECT AND NON-TARGET SCREENING OF ORGANIC MICROPOLLUTANTS IN WASTEWATER THROUGH THE DEVELOPMENT OF A LC-HRMS BASED WORKFLOW Pablo Gago-Ferrero Laboratory of Analytical Chemistry Department of Chemistry
NMR Solutions for drug discovery
NMR Solutions for drug discovery Dr. Matteo Pennestri London, UK Bruker Users Meeting Innovation with Integrity The principle of Fragment Based Screening from efficient fragments to Drug candidates Fragment
In silico pharmacology for drug discovery
In silico pharmacology for drug discovery In silico drug design In silico methods can contribute to drug targets identification through application of bionformatics tools. Currently, the application of
Introduction. OntoChem
Introduction ntochem Providing drug discovery knowledge & small molecules... Supporting the task of medicinal chemistry Allows selecting best possible small molecule starting point From target to leads
Thermo Finnigan LTQ. Specifications
IET International Equipment Trading Ltd. www.ietltd.com Proudly serving laboratories worldwide since 1979 CALL +847.913.0777 for Refurbished & Certified Lab Equipment Thermo Finnigan LTQ Specifications
Characterization of Reversible Kinase Inhibitors using Microfluidic Mobility-Shift Assays
Application Note 211 Characterization of Reversible Kinase Inhibitors using Microfluidic Mobility-Shift Assays Introduction Current drug discovery efforts typically focus on developing small molecule inhibitors
Quality control analytical methods- Switch from HPLC to UPLC
Quality control analytical methods- Switch from HPLC to UPLC Dr. Y. Padmavathi M.pharm,Ph.D. Outline of Talk Analytical techniques in QC Introduction to HPLC UPLC - Principles - Advantages of UPLC - Considerations
4 3 0 A A N A LY T I C A L C H E M I S T R Y / A U G U S T 1,
full page ad 4 3 A A N A LY T I C A L C H E M I S T R Y / A U G U S T 1, 2 1 Systematic LC/MS Metabolite Identification in Drug Discovery A four-step strategy to characterize metabolites by LC/MS techniques
Fragment Hotspot Maps: A CSD-derived Method for Hotspot identification
Fragment Hotspot Maps: A CSD-derived Method for Hotspot identification Chris Radoux www.ccdc.cam.ac.uk radoux@ccdc.cam.ac.uk 1 Introduction Hotspots Strongly attractive to organic molecules Organic molecules
bcl::cheminfo Suite Enables Machine Learning-Based Drug Discovery Using GPUs Edward W. Lowe, Jr. Nils Woetzel May 17, 2012
bcl::cheminfo Suite Enables Machine Learning-Based Drug Discovery Using GPUs Edward W. Lowe, Jr. Nils Woetzel May 17, 2012 Outline Machine Learning Cheminformatics Framework QSPR logp QSAR mglur 5 CYP
Supporting Information
In Silico Identification of a ovel Hinge-Binding Scaffold for Kinase Inhibitor Discovery Yanli Wang a#, Yuze Sun b,a#, Ran Cao a#, Dan Liu a, Yuting Xie a, Li Li a, Xiangbing Qi a*, and iu Huang a* a.
ADMET property estimation, oral bioavailability predictions, SAR elucidation, & QSAR model building software www.simulations-plus.com +1-661-723-7723 What is? is an advanced computer program that enables