...(Inverse Quantitative Structure-Property Relationships, hence the exhaustive generation of all structures with a special physico-chemical property is a future milestone of structure elucidation and metabolomics. If this problem can be solved with minimized computational time (using a TeraFlop computer) the search space of molecules can be extremely narrowed. Check Gooooogle Scholar - check Signature
| Title | Ruecker, Christoph; Meringer, Markus; Kerber, Adalbert. QSPR Using MOLGEN-QSPR: The Example of Haloalkane Boiling Points. |
| Source | Journal of Chemical Information and Computer Sciences (2004), 44(6), 2070-2076. |
| DOI | http://dx.doi.org/10.1021/ci049802u |
| Short Review |
Using a "mockup example" (a good one) of inverse-QSAR utilizing MOLGEN-QSPR all acyclic haloalkanes with a certain boiling point are generated. However in this case the structure space is extremely extremely small, so the computing time for other examples may be extremely large (deterministic structure generator). |
| Title | General methodology and computer program for the exhaustive restoring of chemical structures by molecular connectivity indexes. Solution of the inverse problem in QSAR/QSPR. Gordeeva, E. V.; Molchanova, M. S.; Zefirov, N. S. |
| Source | Tetrahedron Computer Methodology (1990), 3(6B), 389-415. |
| DOI | 10.1016/0898-5529(90)90066-H |
| Short Review |
Only in the Elsevier Backfiles. Abstract: The first attempt to attack an intriguing inverse problem in QSAR/QSPR is presented. The special technique to the exhaustive targeted search of the structures with a given value of molecular connectivity index is described. The general methodology and the combinatorial algorithm are considered. The selection criteria for the correct generation of graphs and multigraphs with the given distribution of edge types or vertex types are developed. The RING program for the exhaustive generation of structures with the given connectivity index is described, and several examples of its successful application are discussed. A demo version of RING is included in this issue. |
| Title | Inverse problem in QSAR/QSPR studies for the case of topological indexes characterizing molecular shape (Kier indices). Skvortsova, Mariya I.; Baskin, Igor I.; Slovokhotova, Olga L.; Palyulin, Vladimir A.; Zefirov, Nikolai S. |
| Source | Journal of Chemical Information and Computer Sciences (1993), 33(4), 630-4. |
| DOI | dx.doi.org/10.1021/ci00014a017 |
| Short Review | Using the Kier index for molecular shape and a simple regression function three solutions to the inverse QSPR problem are shown: 1) heat of evaporation of alkanes 2) mole fraction solubility of alcohols in water 3) partition coefficient in an octanol-water system. This may be a proof of concept, however the number of molecules is too low (n<70) to show sufficient accuracy of the solved problem. |