I can not answer the first part of your question. However, probably Schrodinger suite might be having a module to carry out in-silico studies.
Coming to the drug delivery... i presume that you are talking about oral administration. Several factors play crucial role in determining the drug delivery. 1. molecular weight 2. size 3. number of h-bond acceptors 4. number of h-bond donars 5. conformational flexibility 6. conformation 7. polar surface area 8. presence, absence and number of h-bonds 9. charge 10. solubility etc.
Please read the work from Ronald T Borchardt, ours and also of Prof. Schott Lokey.