GADD Example Project: Design

Build a druglike virtual database using fragments derived from the BioByte MedChem 2000 database. GADD should be able to regenerate original molecules but also create many new ones.

Medchem00 has:

36388 smiles

1235 FRAGs Top 100 FRAGs

7329 CFRAGs Top 100 CFRAGs

4410 ringsystems (which are not already FRAGs or CFRAGs), of which:

3848 have non-IC attachments (thus included as FRAGs)
1281 have IC attachments (thus included as CFRAGs)

Top 100 RINGs

Fragment distribution: probability of selection is proportional to the frequency of occurance in the seed database.
Log-log plot Linear plot Close up

MUG'01 -- 6-9 March 2001 -- Santa Fe, NM

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