OpportunitiesOpportunity1. Lead Identification       1. Structured representation of previous SAR data       2. Compound P...
OpportunitiesOpportunity2. Lead Optimisation cont’d       1. Synthesis Execution              1. ELN Experiment Data excha...
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Exchanging Chemistry Information with CROS

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Slide deck prepared by Nick Lakin in support of a breakout discussion at the Pistoia Alliance Information Ecosystem Workshop in October 2011.

Published in: Technology, Education
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Exchanging Chemistry Information with CROS

  1. 1. OpportunitiesOpportunity1. Lead Identification 1. Structured representation of previous SAR data 2. Compound Profiling – ability to integrate public and private data effectively using the same data representation 3. Collaboration tools to support out sourcing of TV/LI milestones2. Lead Optimisation 1. Synthesis preparation 1. Exchange of Request for Synthesis 1. List of structures/scaffold 2. Synthetic history and references 3. Internal Experimental knowledge 4. Bid responses and pricing 5. QA formats requested and purity limits 2. Synthesis Execution 1. Ongoing/realtime status exchange (fit to SLAs) 2. Automation of QA verification (structure comparison to request) 3. Metrics (time and cost) – competitive comparisons and prioritisation 3. Logistics and compound distribution 1. Business Rules around ‘Fedex’ 1. Customs/REACH/hazards Slide 1
  2. 2. OpportunitiesOpportunity2. Lead Optimisation cont’d 1. Synthesis Execution 1. ELN Experiment Data exchange 1. Physical and logical formats 2. Identification and identity standards for IP recording3. Testing/Screening 1. Standardised data inputs that are machine readable 2. Virtual screening 3. Assay Descriptions that are standardised to support comparison between suppliers 4. Screening Data Exchange format 1. Protocols standards Slide 2

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