Development and testing of a de novo drug-design algorithm Eric PellegriniMartin J. Field OriginalPaper Pages: 621 - 641
Computational models to predict blood–brain barrier permeation and CNS activity Govindan SubramanianDouglas B. Kitchen OriginalPaper Pages: 643 - 664
TOPS-MODE versus DRAGON descriptors to predict permeability coefficients through low-density polyethylene Maykel Pérez GonzálezAliuska Morales Helguera OriginalPaper Pages: 665 - 672
Sampling and convergence in free energy calculations of protein-ligand interactions: The binding of triphenoxypyridine derivatives to factor Xa and trypsin Alessandra VillaRonen ZangiAlan E. Mark OriginalPaper Pages: 673 - 686
Comparison of correlation vector methods for ligand-based similarity searching Uli FechnerLutz FrankeGisbert Schneider OriginalPaper Pages: 687 - 698
Relative free energies of binding to thymidylate synthase of 2- and/or 4-thio and/or 5-fluoro analogues of dUMP Adam JarmułaPiotr CieplakWojciech Rode OriginalPaper Pages: 699 - 710