Small molecular structures, combinatorial chemistry

Combinatorial Chemistry Combinatorial Libraries Structure-Activity Analysis Combinatorics of Small Molecular Structures Competitive Molecular Field Analysis (CoM-FA) Drug Design Molecular Docking and Structure-based Design Quantitative Structure-Activity Relationships in Drug Design Quantitative Structure-Property Relationships (QSPR). 

It is hoped that concerted efforts with computational chemistry, focused combinatorial chemistry, high-through-put screening, and SAR by NMR and X-ray will accelerate the rational translation of functional epitopes displayed by protein tertiary structures on to a small molecular scaffold and make this approach more feasible in the near future.2 ... 

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... 

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