In silico strategies for modeling membrane transporter function

Drug Discov Today. 2005 May 1;10(9):663-71. doi: 10.1016/S1359-6446(05)03429-X.


Transporter proteins facilitate the transfer of solutes across the cell membrane and have an intricate role in drug absorption, distribution and excretion. Because of their substrate promiscuity, several transporters represent viable pharmacological targets for enhancing drug absorption, preventing drug toxicity or facilitating localized tissue delivery. However, the slow emergence of high-resolution structures for these proteins has hampered the intelligent design of transporter substrates. Nonetheless, currently available functional, as well as structural, data provide an attractive scaffold for generating fusion models that merge substrate-based SARs and protein-based homology structures. The resultant models offer features that extend single modality paradigms in predictive function.

Publication types

  • Review

MeSH terms

  • Computer Simulation
  • Drug Design
  • Humans
  • Ligands
  • Membrane Transport Proteins / chemistry
  • Membrane Transport Proteins / metabolism*
  • Models, Molecular*
  • Quantitative Structure-Activity Relationship


  • Ligands
  • Membrane Transport Proteins