1. Megon Walker Bioinformatics Program Boston University
pharmacophore
Megon Walker
Bioinformatics Program
Boston University

2. prioritization of chemical libraries
high-throughput screening
Proceedings of the Fifteenth International Conference on Machine Learning, 1998:1-9.
J. Chem Inf. Comput. Sci. 2003, 43:

3. compound datasets NIH/NCI developmental therapeutics program (DTP)
human tumor cell line screen
cancer screen of 43,000 compounds
compounds tested at 5 different concentrations for the ability to inhibit 60 different human tumor cell lines
dose response data
3 concentration parameters
GI50
TGI
LC50
MDL's SDFile format (2D structure)
DuPont KDD thrombin dataset
632 DuPont thrombin-targeting compounds
149 actives
483 inactives
a binary feature vector for each compound with 1 of 2 class labels
shaped-based features
pharmacophore features
139,351 features
J Mol Graph Model Jun;20(6):
J Chem Inf Comput Sci Sep-Oct;42(5):
KDD Cup

4. pharmacophore derivation
J Med Chem Dec 2;47(25):

5. pharmacophore derivation
Curr Med Chem Jan;11(1):71-90.

6. pharmacophore derivation
J Med Chem Aug 26;42(17):
Curr Med Chem Jan;11(1):71-90.

7. pharmacophore and screening
Biogen:
bit string representation of 3D binding interactions used to filter compounds during virtual screening (docking)
J Med Chem. 2004, 47:
Deltagen:
machine learning and information theory to identify pharmacophore ensembles for compound classification
J Chem Inf Comput Sci. 2003, 43: 47-54;
Novartis
naïve Bayes classifier for ranking & enrichment of HTD/HTS results
J Med Chem. 2004, 47: , ,
J Chem Inf Comput Sci. 2004, 44:993-9.