Conclusions

A wide variety of libraries can be enumerated with reaction transforms and GoForth.

Chemical space is big. GoForth is an automated way to explore it.

GoForth can be used to implement genetic algorithms. SMIRKS to "breed" pairs of individual compounds are possible.

Transform mathematics is needed for well-defined and understood libraries.

Combinatorial libraries are possible but perhaps not well-handled.

Performance of GoForth is an issue. Optimizations can be made:

Rewrite in C may help.
Fitness-test rejects only once. (A single compound may be rejected multiple times in different generations.)
Thor DB caching.

Other SMARTS to reject:

*@;#* triple ringbond

*@;=*@;=* adjacent double ringbonds

*([OH])([OH])[OH] three carboxys

others

EuroMUG'99 -- 28-29 October 1999 -- Cambridge, UK

Daylight Chemical Information Systems Inc.
info@daylight.com

*@;#*	triple ringbond
**@;=@;=***	adjacent double ringbonds
*([OH])([OH])[OH]	three carboxys
*others*