Just recently, Swann et al. of Abbott Labs published "A Unified, Probabilistic Framework for Structure- and Ligand-Based Virtual Screening" in the Journal of Medicinal Chemistry. If you haven’t read it yet, I highly recommend it. The paper is a very interesting extension of previous work done by Muchmore et al., also of Abbott Labs. Muchmore’s paper, "Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping," presented a system for calculating a quantitative estimate of the likelihood that any two molecules will exhibit similar biological activity based on ligand similarity. Swann’s paper extends this work to include information obtained from structure-based virtual screening using docking.
[business, FastROCS, FRED, GraphSim TK, ROCS]