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xMaP - An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles.

Jan DreherJosef ScheiberNikolaus StieflKnut Baumann
Published in: J. Chem. Inf. Model. (2018)
Keyphrases
  • quantitative structure activity
  • drug design
  • surface properties
  • drug discovery
  • d objects
  • d mesh
  • protein protein interactions
  • decision trees
  • sequence alignment