The State of Cheminformatics
Dave Weininger, DSS01
Chemical information problems are getting easier.
- Doubling time of chemical information is ~20 years
- Doubling time of computational capability is ~2 years
- computer/chemistry sizes
Chemistry is not the first science to go down this road.
- Art becomes commodity
- Priesthood becomes proletariat
- Things work better, standards go up, other problems arise.
Chemistry is becoming largely an information science.
Chemistry is probably already as much an information science as
it is an experimental science. HTS Example.
The role of computers/informatics in chemistry is changing. Examples:
- Data archival has been ... and always will be ... important.
- past: keep track our chemical stockroom
- future: keep track of all chemicals available to us
- Experimental design
- past: cheminfo systems help find parameters for design
- future: experiments are designed computationally
- Synthesis
- past: database systems help find reactions, references, reagents
- future: program high-throughput-synthesis of generalized reactions
- Process/instrument control
- past: computers keep press/temp/flows/etc. on schedule
- future: the robot is a (pipette-wielding) computer
- Chemical information system users
- past: primarily human specialists
- future: boundries between human/non-human data producers/consumers become blurred
It's not just the informatics part of chemistry that is changing.
It's easy to see that chemical informatics is evolving rapidly.
The rest of chemistry is evolving also, though perhaps less obviously.
Examples:
Chemistry disciplines
- past: synthetic, analytical, physical/theoretical, CI specialist?
- future: greater need for "broadspectrum chemists", less for subspecialists (!)
Chemists themselves
- past: synthetic chemists trained as "Lone Ranger" cowboys
- future: chemists are part of a team including DP/IT support
Chemistry fads
- past: much interest in wierd and one-of-a-kind chemistry
- future: greater emphasis on generalizable chemistry
Chemical laboratory bench
- past: organized to produce grams of something in weeks/months
- future: organized to produce milligrams of many things in days/week
Chemical supply
- past: big stocks -> catalogs -> order -> little stocks -> use
- future: chemistries -> design -> JIT synthesis/delivery -> use
How do we prepare for the future?
There's no crystal ball, but here are some clues and predictions:
- It will be ever more important that chemical information systems
actually represent chemistry rather than just archive chemical data.
- Reaction representation and processing will become as important as
molecular information. Ideally, they would become nearly the same thing.
- The disciplines of biochemistry and molecular biology will become
blurred. Perhaps this has already happened.
- Exchange of chemical information will become much faster, simpler
and less specialized. So many entities have so much to gain from such an
environment that this "has" to happen, one way or another.
