Presented at American Chemical Society meeting, Boston, 2015. Describes how cheminformatics algorithms and visualisation interfaces have advanced on mobile apps to cover a diverse variety of functionality, increasingly calculated on the device itself rather than deferring to a web service. Culminates in a demo of the PolyPharma app prototype (see http://cheminf20.org/2015/08/06/the-polypharma-app-a-mash-up-of-ideas-and-technology)
2. MOLECULAR MATERIALS INFORMATICS
Modern User Experience
2
• Continuity
from 1980s
• Mostly open
architecture
• Deploy on
anything
• Very open
• Tied to
server
• Small touchscreen
• Ultimate mobility
• Unitary functionality
• Company store
3. MOLECULAR MATERIALS INFORMATICS
Mobile Particularly
3
Large Data
Remote API
Small Data
Device Local
• presentation
• visualisation
• calculation
• sharing
• searching
• registration
• online sharing
• heavy calculations
Medium Data • custom
content
• hard to
appify
4. MOLECULAR MATERIALS INFORMATICS
The Remoteness Problem
4
• Very tempting to use
servers for heavy lifting
• Requests via Internet API
• User identity
• Security issues
• Maintenance
burden
• Hostile user
experience
- no signal
- foreign countries
- planes
- wilderness
5. MOLECULAR MATERIALS INFORMATICS
The Local Solution
• Structure ➙ Property
calculation algorithms
• Start with scalars:
- some are easy
- others less so
5
8. MOLECULAR MATERIALS INFORMATICS
Prepare & Shrink
• Prepare data using desktop software (and/or of scripts)
• Build Bayesian (ECFP6) model: concise, portable
• Transfer model to mobile app...
8
9. MOLECULAR MATERIALS INFORMATICS
Predict & Visualise
• Fast to
apply
• Numeric or
molecular
visualisation
• Overlay
uses ECFP6
fingerprints
• With one
molecule or
many
9
10. MOLECULAR MATERIALS INFORMATICS
More is Better
• Extract target:activity collections from ChEMBL
• Compute active/inactive boundaries
• Automatically build Bayesian models...
10
3 60 9 12
frequency
activity
optimal boundary
even distribution
JCIM 55, 1246-1260 (2015)
Target
β-Hydroxysteroid dehydrogenase
1-Acylglycerol-3-phosphate
Acetylcholine esterase
ADAM10
Adenosine A1 receptor
Adrenergic receptor α1
Aldoketo reductase
Alkaline phosphatase
Aminopeptidase N
Angiotensin converting enzyme
Anthrax lethal factor Bcl2
Arachidonate 12
ChEMBL
~2000