Title:

"Using ROCS, EON, FEPOPS and 2D methods for prospective and
retrospective similarity searching: experiences and results"

Author:
Ryszard Czerminski
Novartis

Abstract:

Existing lead compounds from ASI projects (three internal and one
from literature) were used as query molecules to search internal
Novartis data base. Data base SMILES were processed through FLIPPER
and OMEGA to produce multiconformer data base and this data base
was searched using ROCS and EON. Several interesting compounds
were identified and submitted for biological testing (in progress).
Results will be presented in the poster.

Results of retrospective study in which enrichment factors were
calculated for several classes of active compounds (COX2, 5-HT3,
HIV-RT, D2, RAR) searched in background of diverse subset of MDDR
molecules using ROCS, EON, FEPOPS and 2D search method - will be
presented as well.

Czerminski-CUPVI-poster.ppt