Fingal a novel approach to geometric fingerprinting and a comparative study of its application to 3D-QSAR modelling

In this paper a new method is defined that encapsulates the geometric information contained in a molecular structure in an alignment-free way within a hash-key fingerprint. A review of fingerprinting technologies is provided followed by a thorough definition of the method by which geometry may be encoded. The paper concludes with comparative QSAR studies to test the efficacy of this new descriptor in comparison with a number of published methods and results with two datasets: 38 D-2 receptor antagonists and 58 estrogen receptors.