Combi-Chem

3i. Addendum: Data and demonstration files

The following files can be found in the Cerius2-Resources/COMBICHEM/demos directory for further demonstrations and application examples:

Table 1

File	Description
rgroup_subset_demo1.log	Cerius2 demo script to illustrate R group subsetting functionality to define a diverse library
rgroup_subset_demo2.log	Cerius2 demo script to illustrate R group subsetting functionality to focus a library around a target molecule
outliers_demo.log	Cerius2 demo script to illustrate functionality to identify and manage outliers in property space
mds_demo.log	Cerius2 demo script to illustrate multidimensional scaling (MDS) functionality
benzo_lib.msi	Benzodiazepine scaffold with R-group definitions
benzo_625.sd	SD file for a library of 625 analogs based on a benzodiazepine core
benzo_720.sd	SD file for a library of 720 analogs based on a benzodiazepine core
benzo_625.tbl	Cerius2 table file with properties for 625 benzodiazepine analogs
benzo_720.tbl	Cerius2 table file with properties for 720 benzodiazepine analogs
isoxazoles_625.sd	SD file for a library of 625 analogs based on an isoxazole core
isoxazoles_625.tbl	Cerius2 table file with properties for 625 isoxazole analogs
dipep_400.sd	SD file for a library of 400 dipeptide analogs
dipep_400.tbl	Cerius2 table file with properties for 400 dipeptide analogs
dipep_400_pca.tbl	Cerius2 table file with PC's for 400 dipeptide analogs
dipep_400_fp.dat	Cerius2 data file with Daylight and Isis fingerprints for 400 dipeptide analogs
benzo_dipep_iso.tbl	Cerius2 table file with properties for the benzodiazepine, isoxazole, and dipeptide libraries
phenylR1R2R3.tbl	Cerius2 table file with properties for a library of 3375 analogs based on three R groups in a phenyl ring core
phenylR1R2R3_pca.tbl	Cerius2 table file with PC's for a library of 3375 analogs based on three R groups in a phenyl ring core
mds1.tbl	Cerius2 table file with similarities among countries (example for MDS)
mds2.tbl	Cerius2 table file with distances among cities (example for MDS)
fa_countries.tbl	Cerius2 table with data for different countries to illustrate factor analysis functionality
M100.smi	File with SMILES strings for 100 molecules
M1000.smi	File with SMILES strings for 1000 molecules
bucky.smi	File with SMILES strings for a bucky ball
sp_agonist.sd	SD file with Substance P agonists
sp_agonist_fp.dat	Cerius2 data file with Daylight and Isis fingerprints for Substance P agonists
sp_antagonists.sd	SD file with Substance P antagonists
sp_antagonists_fp.dat	Cerius2 data file with Daylight and ISIS fingerprints for Substance P antagonists

Conclusion

For detailed explanations of some of the functionalities described above, please consult the Combinatorial Chemistry Methodologies section of this documentation. For the theoretical background, please consult the Theory section.

Please email questions or comments regarding the Cerius² Combinatorial Chemistry Software Suite to support@msi.com.