Molecular Hologram QSAR
Trevor W. Heritage, David R. Lowis · ACS symposium series · 1999
QSAR techniques have proven to be extremely valuable in pharmaceutical research, particularly 3D-QSAR. However, the complexity of descriptor calculation, conformer generation, and structural alignment renders the use of this type of QSAR non-trivial. Furthermore, demands for analysis of large data sets such as those generated by combinatorial chemistry and high throughput screening have compounded this problem. Molecular Hologram QSAR (HQSAR) is a new technique that employs specialized fragment fingerprints (molecular holograms) as predictive variables of biological activity. By eliminating the need for molecular alignment, HQSAR models can be obtained more rapidly than other techniques, rendering them applicable to both small and large data sets. HQSAR models are comparable in predictive ability to those derived from 3D-QSAR techniques and can readily be extended to support chemical database searching.