Exploration of structure-activity relationship determinants in analogue series.

  title={Exploration of structure-activity relationship determinants in analogue series.},
  author={Lisa Peltason and Nils Weskamp and Andreas Teckentrup and J{\"u}rgen Bajorath},
  journal={Journal of medicinal chemistry},
  volume={52 10},
A computational methodology is introduced to systematically organize compound analogue series according to substitution sites and identify combinations of sites that determine structure-activity relationships (SARs) and make large contributions to SAR discontinuity. These sites are prime targets for further chemical modification. The approach involves the analysis of substitution patterns in "combinatorial analogue graphs" (CAG) and the application of an SAR analysis function to evaluate… CONTINUE READING

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