Structure generation programs

RS Bohacek, C McMartin (1997) Modem computational chemistry and drug discovery structure generating programs, Curr Opin Chem Biol 1(2) 157—161... 

Table 1 3D Structure Generation Programs Tested by the Evaluation Procedure...

Since no general algorithm has yet been shown to exist, the best that can be done in this section is to describe some of the components that might eventually be incorporated into a general structure generating program. 

Even a small molecular formula around C q produces a large number of possible chemical structures. The introduction of one heteroatom and/or a degree of unsaturation increases the size of the problem dramatically. The molecular formulae chosen in Tab. 23.1 represent comparably small compounds, far away from typical applications in modern organic chemistry. The main problem for making structure generation programs a common routine tool is the necessity to implement aU available pieces of information from the most important spectroscopic techniques at the earliest possible step in order to avoid the combinatorial explosion and therefore... 

Nuclear magnetic resonance (NMR) spectroscopy is the most informative analytical technique and is widely applied in combinatorial chemistry. However, an automated interpretation of the NMR spectral results is difficult (3,4). Usually the interpretation can be supported by use of spectrum calculation (5-18) and structure generator programs (8,12,18-21). Automated structure validation methods rely on NMR signal comparison using substructure/ subspectra correlated databases or shift prediction methods (8,15,22,23). We have recently introduced a novel NMR method called AutoDROP (Automated Definition and Recognition of Patterns) to rapidly analyze compounds libraries (24-29). The method is based on experimental data obtained from the measured ID or 2D iH,i C correlated (HSQC) spectra. 

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