Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety...
-
Upload
vuongkhanh -
Category
Documents
-
view
220 -
download
2
Transcript of Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety...
![Page 1: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/1.jpg)
Titanic efforts to ship data to the US ACD/Labs European Symposium on Laboratory Intelligence
11th June 2014 Steve Thomas
![Page 2: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/2.jpg)
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
![Page 3: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/3.jpg)
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
![Page 4: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/4.jpg)
Structural ID
Urine
Bile
Blood
![Page 5: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/5.jpg)
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
![Page 6: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/6.jpg)
Drill down from a biotransformation map
DETAIL
IMPACT
![Page 7: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/7.jpg)
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.
![Page 8: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/8.jpg)
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?
![Page 9: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/9.jpg)
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?
![Page 10: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/10.jpg)
![Page 11: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/11.jpg)
User data entry form
Auto triggered on update. Fully customisable •Free text •Auto fill e.g. Date •Combiboxes •Radio (choice) •Mandatory entry
![Page 12: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/12.jpg)
Populating the map
![Page 13: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/13.jpg)
Screen space and unknowns
Enzyme: CYP3A4
![Page 14: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/14.jpg)
Merger of ACD/Chemfolder and ACD/SpecDB
ACD/Spectrus Processor and ACD/Chemfolder Enterprise now together as a single Spectrus Database.
CFE SpecDB SpectrusDB
![Page 15: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/15.jpg)
Change management curve
![Page 16: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/16.jpg)
Embed & Grow
16
![Page 17: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/17.jpg)
The database grows..
![Page 18: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/18.jpg)
Search flexibility
![Page 19: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/19.jpg)
![Page 20: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/20.jpg)
Scripting - Matrix report
![Page 21: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/21.jpg)
Scripting – Matrix report
Scripted table in word summarising where each metabolite was found
![Page 22: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/22.jpg)
Scripting - Map comparison
![Page 23: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/23.jpg)
Scripting – Map comparison
![Page 24: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/24.jpg)
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?
![Page 25: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/25.jpg)
Success criteria
Presentation title 25
![Page 26: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/26.jpg)
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
![Page 27: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/27.jpg)
Dissemination strategies
ACD/Web Librarian
Local super users
Requests!
Helium
![Page 28: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/28.jpg)
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
![Page 29: Titanic efforts to ship data to the US - · PDF fileSearch from any point of interest Variety of ... Can it help us move away from relying on the power of memory to solve ... Titanic](https://reader033.fdocuments.us/reader033/viewer/2022042707/5a76902a7f8b9a4b538d4fe2/html5/thumbnails/29.jpg)
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