Post on 04-Feb-2018
Titanic efforts to ship data to the US ACD/Labs European Symposium on Laboratory Intelligence
11th June 2014 Steve Thomas
David Jack Centre for R&D, Ware
3000 staff Pre-Clinical Development
R&D Pre-Clinical Development
Biotransformation and Drug Disposition
Drug Metabolism and
Pharmakokinetics
R&D worldwide
Upper Providence (USA)
Upper Merion (USA)
RTP (USA)
Shanghai (China)
Boston (USA)
Les Ulis (France) Tokyo (Japan)
Stevenage (UK)
Ware (UK)
Harlow (UK)
Tres Cantos (Spain)
GMT GMT - 5 GMT +8 GMT +1 GMT +7
Structural ID
Urine
Bile
Blood
US usage of ACD/Labs
O
OO
OH O
H
•Early adoption from v7 in 2005 •UK usage in Discovery and Manufacture
ON
O
N
N
N
O
Cl
O
ClCH3 H
N+
O
O- O
NH
NHN
S
CH3 CH3
CH3
NH
OH
OH
OHCH3 CH3
CH3
Drill down from a biotransformation map
DETAIL
IMPACT
Not a database, a data cube Search from any point of interest
Variety of customers leads to a wide range of ideas as to which data is most important.
ACD/Chemfolder Enterprise
A B C D+ +
Initially designed as a tool for synthetic chemists: – CFE allows users to database reactions – Links to data supporting structure assignments – Structures searchable
–“Has this been made before?” – Data searchable
–“What have I made?”
To be of use in metabolism, the system must cope with 50+ products? Your workflows?
Success criteria
1. How easy is it to get the data into the database? 2. Can it help us move away from relying on the power of memory to solve
tricky problems if seen before and gain access to other associated information?
3. Can we speed up the process of interpretation? 4. Can we have greater confidence in the elucidations and structural ID? 5. Can it help us avoid mistaken elucidations? 6. Will the proposed solution offer advantages in communication of data?
User data entry form
Auto triggered on update. Fully customisable •Free text •Auto fill e.g. Date •Combiboxes •Radio (choice) •Mandatory entry
Populating the map
Screen space and unknowns
Enzyme: CYP3A4
Merger of ACD/Chemfolder and ACD/SpecDB
ACD/Spectrus Processor and ACD/Chemfolder Enterprise now together as a single Spectrus Database.
CFE SpecDB SpectrusDB
Change management curve
Embed & Grow
16
The database grows..
Search flexibility
Scripting - Matrix report
Scripting – Matrix report
Scripted table in word summarising where each metabolite was found
Scripting - Map comparison
Scripting – Map comparison
Success criteria
1. How easy is it to get the data into the database? Trivial e.g MassLynx ACD/Labs button 2. Can it help us move away from relying on the power of memory to solve
tricky problems if seen before and gain access to other associated information?
Search on structure, substructure, peaks, metadata, arrows 3. Can we speed up the process of interpretation? Ready access to similar analyses. Import assignments 4. Can we have greater confidence in the elucidations and structural ID? Has anyone seen a metabolite like this? 5. Can it help us avoid mistaken elucidations? Smart assignment 6. Will the proposed solution offer advantages in communication of data?
Success criteria
Presentation title 25
What went well?
1. Communication between sites has been good on occasions
2. 1:1 training has been excellent
3. Regular up-dates
4. The database searchability is starting to show promise – some early adopters
5. Summer students – data entry (good use of resource)
6. Communication between Metabolite Data Base team and Biotrans Network Group
What could be improved? After action review
Take every point on board, even when they appear in both lists!
1. Communication 1. between sites has been poor on occasions
2. Clarity and visibility on business rules
3. Uncertainty about Spectrus – when, where and how
4. Some staff not on board with CFE
5. Better visibility to a project plan – when, where and who
6. Inconsistency between sites
7. Inconsistent message from ACD – different viewpoints from different ACD experts/sales folk
2. Training 1. Guide is obsolete - needs up-dating (seen as vital)
2. Weren't aware one existed
3. Not easy to enter data - lack of training options
4. Training set/tutorial should be available
5. Big issue with re-learning (as long time gaps between use) – comes back to provision of adequate training guide
3. Lack of energy because 1. Spectrus upgrade was looming
2. Everything will change once Spectrus is launched – these fears needed to be allayed
3. Issues with processing software (automatic assignment) when looking at real metabolites
4. Lack of clarity around reporting and exporting issues
Dissemination strategies
ACD/Web Librarian
Local super users
Requests!
Helium
Scripting report generation
– Interpretation sheet possible
– Fragments properly rendered
– Structures editable
– One metabolite per page
– Exportable
O-
O
11-13,20-22,26-27(+H)[-H] O
OOH
OH
H
OHO
O
OOH
OH
H
OHO
115
319
Summary
– Valuable way to store, search and share sets of related molecules – Body (metabolites) – Environment (stability) – Chemist (reactions / impurities)
– Scripting capability – Automated reporting – Further enhancements constantly delivered
– Response to NFR
Thank you