3 ms·
Couldn't we build an inventory of every damn molecule occuring naturally in human bodies, tagged by the subsystems they are associated with (blood circ
by quanticle 11y ago
Couldn't we build an inventory of every damn molecule occuring naturally in
human bodies, tagged by the subsystems they are associated with (blood
circulation, cell cores, digestion etc.) and then run simulations that tell
you for a new chemical what they can bond with and what exposure is safe?
In a word? No. Not at all. Modeling the behavior of individual proteins is a NP-hard problem [0]. Modeling the behavior of multiple proteins interacting is even worse. And modeling the behavior of thousands of proteins, under the influence of thousands of unregulated chemicals is a combinatorial explosion of NP hard problems.
[0] http://www.piercelab.caltech.edu/assets/papers/proeng02.pdf http://www.piercelab.caltech.edu/assets/papers/proeng02.pdf
- m_mueller 11y agoThanks! Alright then. Am I guessing right that a powerful quantum computer could find the solution in constant time though? It seems to me molecular bonding is just an energy minimization problem. Also, is it really necessary to look at everything in combination? You mean things like catalysts? Are typical chemical compounds really as complex as proteins? I think Computational Biology is lately often getting breakthroughs that were quite unexpected, see for example http://www.hpcwire.com/2015/01/16/nvidia-gpus-unfold-secrets-human-genome/ http://www.hpcwire.com/2015/01/16/nvidia-gpus-unfold-secrets....