The potential of Internet computing for drug discovery.
Large-scale, high precision drug discovery calculations, such as predicting protein folding or small-molecule protein inhibitors, have frustrated computational chemists because the supercomputers currently available are insufficiently powerful. The increasing power of PCs offers an alternative approach by harnessing 'idle time' from corporate and home computers that are connected to the Internet or an intranet. However, although the approach has the potential of offering hundreds or thousands of years of computer time per elapsed day, the architecture constraints require computational chemists to choose their methods and applications with care. Some algorithms, such as those for molecular simulations, are generally not appropriate, whereas virtual screening of molecules for protein inhibition works well.
Davies
E Keith
EK
Dept of Chemistry, Oxford University, South Parks Road, Oxford, UK OX13QT. keith.davies@chemistry.oxford.ac.uk
Richards
W Graham
WG
D000465:Algorithms; D019295:Computational Biology / Q000379:methods*; D003198:Computer Simulation; D055808:Drug Discovery / Q000379:methods*; D020407:Internet