We highlighted one of the first papers describing a method to represent chemical structures in a computer as a unique fingerprint. Fingerprints allow very rapid comparisons between molecules (similarity – more later) with computers but this important work goes further. The authors describe the method of generating extended topological fingerprints designed for more detailed SAR work. This style of fingerprint is well adopted in the chemical industries.
Rogers, D; Mathew H, H; Extended-Connectivity Fingerprints J. Chem. Inf. Model. 2010, 50, 742–754
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