LUDI scoring function

Figure 9.7 Correlation between observed pKi s and those predicted by the LUDI scoring function for its calibration set of 82 protein-ligand complexes. The black box illustrates the range of activity encountered in a drug discovery project from a chemical starting point to a candidate drug.

Figure 8-6. a) LUDI Score as a function of experimentally measured activity of LAP inhibitors (R = 0.93). Numbers of particular points correspond to inhibitors designation introduced in the right panel b) structures of LAP inhibitors included in correlation... 

Another study on the same data set was performed by Prathipati et al. [81], They derived binary QSAR [82] models using LUDI [83,84] and MOE [85] scoring functions and obtained discriminative ability comparable with the models derived by Jacobsson [69],... 

Prathipati P, Saxena AK. Evaluation of binary qsar models derived from ludi and moe scoring functions for structure based virtual screening. J Chem Inf Model 2006 46 39-51. 

Lovasz-Pelikan index spectral indices (0 eigenvalues of the adjacency matrix) LOVIs = LOcal Vertex Invariants local invariants Lowdin population analysis quantum-chemical descriptors Lowest-Observed-Effect Level biological activity indices (0 toxicological indices) lowest unoccupied molecular orbital quantum-chemical descriptors lowest unoccupied molecular orbital energy quantum-chemical descriptors LUDI energy function scoring functions Lu index —> hyper-Wiener-type indices... 

In the prioritization step, all remaining structures that have not been rejected in the selection step are scored using the function described in section 8.3. It is possible to specify a lower limit for the score. LUDI will then accept only those structures with a score better than the user-defined threshold value. In addition, LUDI also tries to estimate the possible maximum score for each fragment (assuming a fully buried surface and the formation of hydrogen bonds with all polar groups of the fragment). The ratio actual score/possible maximum score can also be used as a selection criterion. 

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