Sharing of real physical chemical property data
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High Level Implementation Timeline. Business Case. Unmet Need. Value Proposition. Sharing of real Physical Chemical Property Data. Projected Shared Project Costs ~$ xxx,xxxx [Project Analyst , meetings, socialisation, service implementation]

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Sharing of real physical chemical property data

  • Business Case

  • Unmet Need

  • Value Proposition

Sharing of real Physical Chemical Property Data

  • Projected Shared Project Costs ~$xxx,xxxx [Project Analyst, meetings, socialisation, service implementation]

  • Estimated value for the industry of implementing this project is TBD

    • Improved models will provide savings in terms of number of compounds made and reduced project timescales

  • Pharmaceutical companies generate high quality data on compounds with structures published in the literature or in patents, or on purchased compounds.

  • Although prediction of physical properties is central to predictive science, the volume and diversity of high quality chemistry data available to train and test algorhythms to make those predictions is sub-optimal.

  • As such, the domain of applicability of predictive models is limited to in-house compounds and public structural classes – thereby limiting wide applicability

  • Create a database of physical-chemical properties (logD, pKa) derived from in-house measurements on compounds in the public domain.

  • Make database available to commercial companies and research groups dedicated to modelling physical properties

  • Generate new and better models based on the extended dataset providing improved prediction accuracy.

Workstream Start

Project Funding Available

Shared Data available


Q3 - 14

Q4 - 14

Q2 - 15

Q4 - 15

Funding Agreed