Dear All

I have recently trying to screen a group of 6000++ drug like molecules onto a receptor, based on the Docking (CDOCKER) protocol.

I wonder : 

1) how would I know which ligand is active/could possible bind to the receptor ? based on CDOCKER ENERGY or CDOCKER INTERACTION ENERGY?

    or should I rank the ligands based on the lowest CDOCKER ENEGRY ? or lowest CDOCKER INTERACTION ENERGY? or anyone will do? or anyone of it first then followed by the 2nd one?

2) in a pool of 6000++ group, how many samples could i pick it up for next step (in vitro testing)? is there a way to calculate sample size?

    - or is there any algorithm (eg: get the best 10 hits compound from every 100 ligands?) for selecting hit compounds?

Appreciate anyone could help in this.

Thank you

Mai