Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles

@article{Horvath2003NeighborhoodBO,
  title={Neighborhood Behavior of in Silico Structural Spaces with Respect to in Vitro Activity Spaces-A Novel Understanding of the Molecular Similarity Principle in the Context of Multiple Receptor Binding Profiles},
  author={Dragos Horvath and Catherine Jeandenans},
  journal={Journal of chemical information and computer sciences},
  year={2003},
  volume={43 2},
  pages={680-90}
}
As a consequence of recent advances in the field of High Throughput Screening, the systematic testing ("in vitro profiling") of compounds against a panel of targets covering different therapeutic areas is nowadays used to generate relevant information with respect to the in vivo behavior of drug candidates. However, the development of chemoinformatics tools required for the exploitation of such data is yet in an incipient phase. In this paper, a formalism for the analysis of activity profile… CONTINUE READING
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