A QSAR Model Derived from a Homology Model: A Strategy to Include Structural Information in Ligand-based Design
Sven Grüneberg · QSAR & Combinatorial Science · 2005
This work presents an approach developed to circumvent uncertainties inherent in docking and scoring based on homology models. We combine docking and QSAR methods in a hybrid ligand- and homology structure-based design approach. This strategy enables us to come up with an alternative way of evaluating new compounds of a known series.