In their search for new drugs, researchers more and more make use of computer simulations. These simulations can test a large number of molecules on their applicability as a medicine. This does not only increase the chance of finding new or better drugs, but also prevents wasting expensive lab tests on molecules that prove to be ineffective.
To find the best drug, every molecule out of millions of candidates needs to be simulated separately. These simulations currently take a lot of time. Drug molecules often consist of a large number of atoms. To be able to perform the simulations efficiently, chemists divide every molecule in parts based on chemical properties. This is very time-intensive manual labour that takes several days per molecule.
The CWI researchers now succeeded in capturing this chemical intuition an algorithm. The algorithm uses advanced mathematical techniques to divide molecules in chemical fractions in a split second. This large time gain tremendously improves the viability of computer simulations in drug research.
CWI co-operates with chemists from the VU University Amsterdam in this research. The pharmaceutical industry has already taken a great deal of interest in the new techniques.