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Building innovativedrug discovery alliances2004-2010 – 6 years of using ChemAxontools at EvotecEvotec AG, 6 years of using ChemAxon tools at Evotec, September 2010
Agenda About Evotec About the eScience Group A brief history of informatics at Evotec Some examples of our applications What next. A look at the future at Evotec?PAGE1
Evotec: A proven track recordProviding high value, integrated drug discovery alliances Founded in 1992 Proven track record with over 150 partners worldwide A comprehensive platform that:– Focuses on small molecule drug discovery and development– Drives a range of discovery alliances in various therapeutic areas Strong financial position for continued investment Global Operations– UK, Germany and India Critical mass– ca. 500 employees Flexible deal structures Listed on FSE (TecDax)PAGE2A drug discovery anddevelopment companythat delivers innovationto its partners
Global reach for global projectsca. 500 Evotec employees worldwideAbingdon, UKThane, India 210 employees Medicinal chemistry Zebrafish screening ADMET Structural biology 150 employees Library synthesis andmanagement Medicinal chemistry support Development chemistryHamburg, Berlin &Göttingen, Germany 140 employees Screening HTS NMR in vitro & in vivo biologySales representation (San Francisco, San Diego, Boston, Tokyo)Operations & sales representationPAGE3Singapore Zebrafish screening
Building high value, integrated partnershipsFrom target to INDScreening Assay development & screening (u)HTS High contentscreening Electrophysiology In silico screeningtechnologies Fragment-baseddrug discoveryHit-to-lead Medicinalchemistry Hit expansion Library design High throughputchemistry Protein-ligandcrystallography In vitro biology Early ADMETLeadoptimisation Medicinalchemistry In vitro biology Disease biologyand target classexpertise Computationalchemistry andstructure-baseddrug design In silico ADMETPreclinicaldevelopment Custom synthesis Analyticaldevelopment Process R&D Large scalesynthesis In vivopharmacologyClinicaldevelopment Clinical alliances Clinical projectmanagementSuperior drugcandidates in atime and costefficient mannerFor example: 1 CNS 2 Oncology 3 InflammationDisease biology expertise CNS Inflammation Pain Oncology MetabolicDiseasesProven program management 320 assays developedFlexible deal structuresPAGE4 110 hit to lead and leadoptimisation projects 28 PDCs 20 compoundsapprovedfor clinical trials 4 Pain 5 Metabolicdiseases 6 Huntington’sdisease
Agenda About Evotec About the eScience Group A brief history of informatics at Evotec Some examples of our applications What next. A look at the future at Evotec?PAGE5
Informatics, data, chemistry & biologyMaking the Scientists‘ life easier Scientific Software Development ApplicationsPlug-insMacrosDatabases Scientific Software purchasing & License Management Compound Registration Training Application support Literature Searches Project data support Anything else to do with scientific applications.PAGE6
Agenda About Evotec About the eScience Group A brief history of informatics at Evotec Some examples of our applications What next. A look at the future at Evotec?PAGE7
A brief history of timeLife of Evotec cheminformatics softwareELN Viewer(ChemAxon)ELNCCD2 Viewer(Daylight)(Daylight)CCD1(MDL)1992 )(Daylight)Merge AxonJC4SP(ChemAxon)20102011JC4XL(ChemAxon)
Why we chose ChemAxon?Then Daylight cartridge initially used with ESMA, ESD,CCD2 registration application Costly could only have 35 CCD2 licenses, mostchemists could not access system No more UK Daylight support Looked for a supplier with a good, well designed APIfor developing our own systems JChem Cartridge utilised structural transformations forbusiness and enumeration purposes. As a new supplier of database cartridges, ChemAxonprovided good value for money!PAGE
Why we continue to like ChemAxon!They actually fix bugs! Use ChemAxon tools in all our application, EVOsource, ELN, CCD3,ESMA, Reaxys Great APIs Good structure standardisation tool for business rules Support is excellent Good library enumeration tools (Reactor & Markush Enumeration) Plenty of plug-ins available logP, pKa, logS, name to structure, structure toname, tautomer, etc. Local and server based databases via IJC JChem for Excel & SharePoint Good relationship with ChemAxon team ChemAxon have come a very long way in a relatively short time gathering alarge customer basePAGE
Agenda About Evotec About the eScience Group A brief history of informatics at Evotec Some examples of our applications What next. A look at the future at Evotec?PAGE11
ESMAEvotec Searching and Modelling Application A desktop tool for chemists toinvestigate structures A single Molecular Investigator A spreadsheet Chemistry / Biology “warehouse” system &Data miner Aim to replace much of the functionality overthe next 6-12 months with other applications Molecular Investigator Property calculationToxicity informationQSAR ModelsBioisosteric conversions Will be replaced by embedding calculators inMarvin, IJC and JChem4Excel and otherinternal applicationsPAGE
ESMASpreadsheet Chemical Spreadsheet Property calculationQSAR ModelsCharting capabilitiesSpreadsheet functions Sorting Filtering Will be replaced by JChem for ExcelPAGE
ESMAData Miner Data Miner User can search a pseudo-warehousedatabase of structure activity data Multiple views available Can search on any fields Project based security Currently contains: 1.9m unique structures 1.9m screening results Replace with commercial front end andthen refactor the database to be a properwarehousePAGE
ELN ViewerChecking what we’ve done! Query search page via Author, and/orstructure and/or reaction name and/or,transformation type, heterocycle type.PAGE
Corporate Compound Database (CCD)Introduction & Overlap Register every compound synthesized on site ordispatched to a client Enforce exclusivity of each compound Migrate existing data All chemists should have access Project and User Security Follow Evotec Business rules Flexibility to load and query changing data Preferences should be used to display and export dataPAGE16
CCDPreferencesPAGE
CCDQueryingPAGE
EVOsourceCompound Sourcing Multiple search terms Single or combination Up to 50 structuresPAGE19CategoryCount Suppliers119 Catalogues412 UniqueCompounds12,607,608 Parts43,427,721
EVOsourceSearch results Up to 2000 results IUPAC names Hazard data Stores, Basket icons Can save search Can refine search Can export resultsPAGE20
EVOsourceCompound selection Can order from stores Can see if ordered Can order from supplier Can request a quote Additional information displayed JChem Cartridge accessedthrough Java Persistence API Marvin Sketch & View Structure to Name Instant JChem StandardizerPAGE21
The challenges of loading supplier cataloguesIntegrated Cyclic Process Contact Suppliers– Existing suppliers– Preferred suppliers– New suppliers Receive catalogues– New catalogues– Catalogue updatesContactReceive Process– Fix errors– Expire old dataProcessPrepare Load catalogue data– Multiple parallelprocessesPAGE22Load Prepare catalogues––––Convert to SD fileStructure CheckerStructure to NameName to Structure
Agenda About Evotec About the eScience Group A brief history of informatics at Evotec Some examples of our applications What next. A look at the future at Evotec?PAGE23
Knime ExtensionsEnhancing chemistry workflowsPAGE
Structure CheckerCorrecting the incorrectPAGE
JChem4ExcelSpreadsheets evolving?PAGE
SharePointIt is probably the answer, although we’re working on the question! SharePoint has the potential to be THE platform for scientists if we can give them the tools It also seems that as it can do so much it’s very easy for it to provide very little Buy-in could be difficult, but being able to add structures will help the process (especially with thechemists!)PAGE
Plug-ins, Plug-ins, Plug-insAll things from all places We’re looking to replace our ESMA program Our plan is to reengineer our calculators (internally developed, commercial, Moe models, etc.) asplug-ins for ChemAxon tools, so the user can use them in all pieces of software (e.g. CCD, IJC,JC4XL, Marvin, IJCACDLabspKaJC4XLEvotecPSAKnimeEvotecBioIsoster
Aggregated SearchingGive me everything we know about compound ‘X’! Single query interface to collate data from all our internal data sources Get data from external sources where permissible A combination of data warehousing & web servicesSharePoint?Web ServicesData WarehouseEVOsourcePAGECCDELNProject DBsEVOseek
Why we continue to chose ChemAxon?Now Support is excellent Good value for money – license linked to inflation – no unexpected rises! Flexiblepayment terms Customer base is expanding (good for us and ChemAxon!) Use ChemAxon tools in all our application, EVOsource, ELN, CCD3, ESMA, Reaxys Good structure standardisation tool for business rules Good Enumeration tool (reactor) Plenty of plug-ins available logP, pKa, logS name to structure etc JChem4XL, IJC And did I say that their Support is excellentPAGE
Thank youCurrent EvotecPast EvotecAt ChemAxon Catherine Reisser Alistair Sedwell Alex Drijver Bob Marmon Matt Clarke Alex Allardyce Mike Potterton Paul Barrett David Spender Jane Couzens Rajeev Halder Péter Kovács Anne Pintat Phil Cochrane Tim Dudgeon Steve Courtney Mark Reddin Nora Lapusnyik Mark Whittaker Gemma Whitford Mihály Medzihradszky Jenny Worrol All the Support / Salesteams at ChemAxon! Caroline McGee Joe MernaghPAGE
Building innovativedrug discovery alliancesYour contact:Ian BerryeScience Group Leader 44.(0).1235.441451ian.berry@evotec.com
2004-2010 -6 years of using ChemAxon tools at Evotec . Charting capabilities Spreadsheet functions Sorting Filtering Will be replaced by JChem for Excel. PAGE ESMA Data Miner Data Miner User can search a pseudo-warehouse database of structure activity data Multiple views available
