Visions for the Chemical Semantic Web (2000)
"The bane of my life is doings things I know computers could do for me"
(Dan Connolly, W3C)
Examples that a robot could do:
- Find phase diagrams for lipid mixtures
- Find published molecules that obey "druggability" criteria
- Add molecular data to my monthly report, conformant to guidelines XYZ
...more ambitious...
- read J.Med.Chem and compute geometries and energies for all new molecules
- calculate binding to HIV protease
- order the chemicals required to synthesise them and check safety
- synthesise and test them