Article ID: 1398 - Last Modified: May 4, 2011
What is the science behind QikProp? How does the program work?
The BOSS program and the OPLS-AA force field were used to perform Monte Carlo statistical mechanics simulations on organic solutes in periodic boxes of explicit water molecules. This process resulted in configurational averages for a number of descriptors, including hydrogen bond counts and solvent-accessible surface area (SASA). Correlations of these descriptors to experimentally determined properties were obtained, and then algorithms that mimic the full Monte Carlo simulations and produce comparable results were developed. When performing an evaluation, QikProp rapidly analyses atom types and charges, rotor counts, and the sample molecule's volume and surface area. QikProp then uses this information, along with the physical descriptors calculated using the algorithms described above, in regression equations. The result is an accurate prediction of a molecule's pharmacologically relevant properties.
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