Cheminformatics in the Cloud. Michael A. Dippolito DeltaSoft, Inc. 3-June-2009 ChemAxon European User Group Meeting

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1 Cheminformatics in the Cloud Michael A. Dippolito DeltaSoft, Inc. 3-June-2009 ChemAxon European User Group Meeting

2 DeltaSoft Specializing in R&D Informatics since 1996 Based in New Jersey, USA Long term partner with ChemAxon Commercial software applications ChemCart web interface to research data ChemCart Applications Compound Registration, Reagent Inventory, Sample Inventory, Electronic Laboratory Notebook, BioAssay, Structure Activity Browser, Custom Synthesis Tracker Consulting Services 3-June

3 In the beginning. JChem applications were installed on individual servers people bought and maintained internally 3-June

4 Then JChem applications were installed on virtualized servers VMWare MS Virtual Server 3-June

5 Today JChem applications can be provided as a service from a hosted or cloud server 3-June

6 Dedicated Server hosting Similar to having your own server, except: Hosting company provides heavy lifting (facilities, hardware. backups, O/S, etc) Remotely managed and maintained Typically monthly fee Hybrid solutions also possible 3-June

7 Why host externally? No capital expenditure Collaborations, CROs, partners Reduce IT staff costs 3-June

8 Registration SaaS Example Compound Registration Service Server, Oracle, Cartridge, Application maintained remotely Requests sent in from scientists, partners, contract labs Corp IDs assigned & returned Copy of structure & id returned to master db 3-June

9 3-June

10 Cloud Computing 3-June

11 Cloud Computing Computing resources provided as a service over the internet Dynamically scalable to current need No ownership of hardware, pay by usage Example cost: $ / instance hour - server $0.15 / GB month storage $ / GB transfer in/out - network 6/11/

12 Utility Computing 3-June

13 Cloud Services SaaS PaaS IaaS 13

14 Infrastructure as a Service (IaaS) Server, CPU, Memory, Disk, Network delivered as a service Typically includes Cost by usage Dynamic scaling Shared resources SaaS PaaS IaaS 3-June

15 Platform as a Service (PaaS) Web application development No locally installed tools SaaS PaaS IaaS 3-June

16 Software as a Service (SaaS) Software delivered via web browser Remotely hosted SaaS PaaS IaaS 3-June

17 Cloud Services 3-June

18 Cheminformatics in the Cloud Providing SaaS applications Providing PaaS development environment 3-June

19 A little background DeltaSoft had developed a suite of web based applications for R&D based on chemical cartridge technology ChemAxon offers an excellent cartridge and suite of tools 3-June

20 DeltaSoft / ChemAxon Web Applications Reagent Selection Chemical Synthesis Compound Registration Sample Handling Biological Testing Structure Activity ChemCart Reagent Inventory ChemCart ELN ChemCart Registration ChemCart Sample Inventory ChemCart BioAssay ChemCart Browser ChemAxon JChem Cartridge / Marvin / Tools 3-June

21 DeltaSoft / ChemAxon Several joint customers Internal dedicated and virtualized server ChemCart suite / ChemAxon cartridge New hosting options Dedicated Server Hosting Cloud hosting 3-June

22 Example Cloud Service Provider - Amazon Amazon EC2 (Elastic Compute Cloud) Resizable compute capacity (CPU, Memory, Disk) Choice Linux, Windows Amazon Machine Image (AMI) loads O/S, applications Amazon S3 (Simple Storage Solution) Flexible Disk storage 6/11/

23 Amazon Elastic Compute Cloud (EC2) Virtually unlimited computing power Obtain and boot new server instance in minutes Quickly scale capacity up or down 3-June

24 Amazon Machine Images Easily create / destroy virtual servers Linux, Windows PubChem 2D / 3D structures Genbank Oracle 3-June

25 Oracle in the Cloud Oracle explicitly supports Amazon Web Services (AWS) Predefined Amazon Machine Images (AMI) Contains O/S, pre-installed Oracle Choice of Oracle 10g, 11g, 32 or 64 bit Oracle Enterprise Linux (Red Hat compat) 3-June

26 3-June

27 3-June

28 3-June

29 3-June

30 3-June

31 3-June

32 3-June

33 Cheminformatics SaaS Oracle / Amazon EC2 ChemAxon JChem cartridge / Marvin DeltaSoft ChemCart web application suite Reagent Selection Chemical Synthesis Compound Registration Sample Handling Biological Testing Structure Activity ChemCart Reagent Inventory ChemCart ELN ChemCart Registration ChemCart Sample Inventory ChemCart BioAssay ChemCart Browser 3-June

34 ChemCart Platform as a Service Example Select Data Sources Define joins Set friendly column names. Set pick lists Set user access Draw a form with boxes, tables, labels, and buttons. Save publicly. Search worldwide! 3-June

35 Other potential uses for cloud computing in Cheminformatics Test new software versions Temporary large datasets or large processing needs Development area 3-June

36 Challenges in the Cloud Security real or perceived Dependency on the internet 3-June

37 Conclusion Cloud computing and server hosting provide an alternative deployment mechanism for cheminformatics applications and services. Michael Dippolito 3-June

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