Fuzzy context specific matched molecular pairs
Peter Schmidtke, Vincent Le Guilloux · Journal of Cheminformatics · 2014
Matched molecular pairs (MMPs) are commonly used to assess the importance of chemical modifications on small molecules versus a particular property One major advantage of MMPs is the direct interpretation by medicinal chemists. Despite the popularity of MMPs several drawbacks hinder their systematic applications in drug discovery projects. First, in order to derive sufficiently representative statistics for extracting design rules rather large datasets of molecules and activities are needed. Second, MMPs are often used without context specificity, likely because of the lack of sufficient data. This results in weak statistics. One transformation could result to be beneficial, but is detrimental in reality once the context taken into account Context specific MMP analysis is clearly advantageous for in depth understanding of SAR, but hindered due to lack of data.