The Changing Requirements for Informatics Systems During the Growth of a Collaborative Drug Discovery Service Company. Sally Rose BioFocus plc
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1 The Changing Requirements for Informatics Systems During the Growth of a Collaborative Drug Discovery Service Company Sally Rose BioFocus plc
2 Overview History of BioFocus and acquisition of CDD Biological Informatics Systems ChemoInformatics Systems and Recent Developments Move local databases to Oracle and ISIS/Host Implement compound ordering and management system Tools for HTS library analysis ADMET properties prediction Virtual library builder for chemists FARsight TM knowledge management tools for GPCR collaborations
3 History
4 Key Financial Dates Launch of BioFocus on London Ofex market March 1997 Raise $1.8M Become profitable 1999 Move to London Stock Exchange AIM market August 2000 Raise $6M Acquired CDD June results Turnover $15M Profits $3.03M
5 Our 3 Sites Cambridge Science Park Biology labs Previously CDD Chesterford Park Chemistry labs Business Development Sittingbourne Research Centre Chemistry labs Headquarters and Registered Offices
6 Our Initial Business Model Chemistry Collaborations Hit-to-lead Lead optimisation Custom libraries Computational chemistry QSAR SoftFocus libraries
7 Our Current Business Model Chemistry Collaborations Hit-to-lead Lead optimisation Custom libraries Computational chemistry QSAR SoftFocus libraries Biology Collaborations Assay Development HTS 100K screening library Selectivity screens BioInformatics Full Drug Discovery Collaborations
8 Informatics Skills BioFocus Cambridge Drug Discovery Computational chemistry QSAR/statistics ISIS Base (and Host) SG Unix Programming skills SAS SPL awk BioInformatics Oracle SUN Solarix Programming skills Java C++ Perl Daylight
9 Biological Screening Informatics
10 Biology Informatics Systems TargetBase TM (BioInformatics curated database) RS 3 from Accelrys for handling screening data Problems handling 384-well plate data Moved to ActivityBase Jan 2002
11 ChemoInformatics
12 Early ChemoInformatics Systems Corporate database Accord for Access Pharmascape TM (scaffold database) Accord for Access Individual client databases ISIS Base SoftFocus libraries databases ISIS Base Monomer database ISIS Base
13 Corporate Database (Accord for Access)
14 PharmaScape TM (Accord for Access) PharmaScape TM Ver.1.lnk
15 Monomer Database (ISIS Base)
16 SoftFocus and Client Databases (ISIS Base)
17 Recent ChemoInformatics Developments Move databases to Oracle and ISIS Host Implement a computerised compound ordering and tracking system (CIMS) Tools for development of HTS library ADMET predictive toolbox Develop library building tool for synthetic chemists FARSight TM GPCR knowledgebase and design tools
18 The Oracle System SoftFocus libraries ISIS Base Client databases ISIS Base ISIS Host Oracle Corporate database Accord for Access Monomer database ISIS Base PharmaScape TM Accord for Access
19 How best to Achieve the Transition? Problems Limited in-house expertise in Oracle and ISIS Host Insufficient time to develop expertise Solution Collaborate with MDL to achieve results
20 The BioFocus-MDL Collaboration Transfer of ISIS Base databases to Oracle/ISIS Host environment Nearly complete Transfer of Accord for Access databases to Oracle/ISIS Host environment To be done Compound Information Management System CIMS Customisation for BioFocus requirements complete
21 HTS 100K Compound Library Development Property profiling to define limits, standard deviations, medians and means (ClogP, MWt, No. O+N, No. OH+NH, PSA, No. fingerprint bits set, No. rotateable bonds, etc.) Identification of reactive groups (M. Hann et al) Identification of toxophores (under discussion) Identification of restricted compounds (HSE) Diverse but not too diverse Purchasing compounds individually and by plate
22 ADME Toolbox Project Collection of tools to support decision making in hit-to-lead, lead optimisation and library design projects Property calculations for ADMET (ClogP, Log D, MWt, No. O+N, No. OH+NH, PSA, solubility etc.) QSAR equations and models for protein binding, absorption and BBB penetration P450 models and pharmacophores Identification of potential toxophores Links to MDL s Metabolite and Toxicity databases
23 Library Builder for Chemists
24 Library Builder for Chemists Synthesize library Yes OK? View library profile 10 No Calculate properties Monomer lists Revised monomer lists Build virtual library Filter
25 Library Builder for Chemists
26 Library Builder for Chemists
27 Library Builder for Chemists
28 Acknowledgements BioFocus ChemoInformatics MDL Adrian Stevens Jas Gata-Aura Mark Smith Brad Sherborne Chris Earnshaw Vivienne Allen Roger Crossley Paul Baker Richard Strauch Tarkan Cevik David Podesta
29 Thank you for your attention Thanks to the organisers for an excellent meeting Thanks to Florida for providing the perfect setting
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