1. On Outliers and Activity CliffsWhy QSAR Often Disappoints
2. The initial idea of the SALI was devised by a group at Upjohn Labs in the mid-1990s. (J. Van Drie, M. Lajiness, M. Johnson, T. Hagadone, and G. Maggiora) but was not published; that joint work was publicly disclosed initially by Van Drie in his talk at an IBC conference in San Diego in 1997. It was implemented in the Upjohn cheminformatics system Cousin, now Pfizer's Chemlink. It was also implemented in the VERDI cheminformatics system at Vertex. An apparently independent rediscovery of this idea occurred to a group at Merck in the U.K., also unpublished, and was implemented in a software system at that now-defunct site. Many institutions have implemented this idea as a protocol for the commercial cheminformatics workflow tool, Pipeline Pilot.
3. SAR Maps: A New SAR Visualization Technique for Medicinal Chemists
4. SAR Index: Quantifying the Nature of Structure−Activity Relationships