Conformer Ensembles Containing Bioactive Conformations
OMEGA was designed for use with the large libraries required for computer-aided drug design. It generates multi-conformer structure databases with high speed and reliability.
OMEGA performs rapid conformational expansion of drug-like molecules, yielding a throughput of tens of thousands of compounds per day per processor.
OMEGA is very effective at reproducing bioactive conformations [1,2], and provides an optimal balance between speed and performance when used on large compound databases .
OMEGA conformational databases can be used as input to a variety of applications including docking engines (FRED), shape comparison tools (ROCS) and pharmacophore perception algorithms.
OMEGA's knowledge-based approach produces databases of comparable quality to much more computationally expensive methods .