Leads From Large Databases
Talk given at the Daylight User Meeting, 17 December 1996
By A. Gobbi (Ciba Geigy AG Basel)
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Table of Contens
Leads From Large Databases
| What do you do at the bench?
| Optimize your biological activity!
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| Is it for free? | No: iterate selection and experiments.
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- Get the fingerprints of all your best compounds.
- Set a bit in the search fingerprint if n% of this fingerprints have a bit set in this position.
- Use the m compounds most similar to this fingerprint for the next sample.
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- Get fingerprints for a pair of your best compounds.
- Create a new fingerprint by crossover.
- Include the most similar compound into your new sample set.
- Repeat steps 1-3 to get m compounds.
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If 1 is a substructure of 2 Asymmetric(1,2) = 1.0.
| Number of Compounds: | 19 719
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| Smallest: | -4 | (4 Compounds)
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| Largest: | 13.3 | (1 Compound)
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Starting-Point
2.0
2.49
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(Asymmetric similarity; 75% Fingerprints)
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2 Random structure added per cycle; Structures
removed after 10 cycles
| Most Common Substructures
| Genetic |
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| (Bits set if present in 75% of the selected molecules)
| 2 Random structure added per cycle; Structures removed after 10 cycles
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L. Weber, S. Wallbaum, C. Broger, K. Gubernator Angew.
Chem. 1995, 107, 2452
N. E. Shemetulskis, D. Weininger, C. J. Blakley,
J. J. Yang, C. Humblet J. Chem. Inf. Comput. Sci. 1996,
36, 862
NCI-Database: http://epnws1.ncifcrf.gov:2345/
