Biology Stack Exchange is a question and answer site for biology researchers, academics, and students. Join them; it only takes a minute:

Sign up
Here's how it works:
  1. Anybody can ask a question
  2. Anybody can answer
  3. The best answers are voted up and rise to the top

I'm generating random molecules I would like to know if they are able to pass through the cell membrane. Are there any ways (preferably computational) to predict cellular uptake of an organic molecule which is about 55 atoms?

share|improve this question
If it's polar, it's not going through. If it's non-polar, there's a good chance it will diffuse through... – Chinmay Kanchi May 26 '13 at 17:42
cLogP? I would imagine that's a fast dirty way to get an estimate. – bobthejoe May 28 '13 at 20:59
up vote 0 down vote accepted

Absorption, distribution, metabolism, excretion, and toxicity ADMET can be somewhat computationally defined but is largely secretive due to the money involved in drug discovery. FAF-Drugs2 will do basic ADMET. The Schordinger Suit provides a more indepth ADMET for a fee.

share|improve this answer

Your Answer


By posting your answer, you agree to the privacy policy and terms of service.