Fingerprints selections

In combination with infrared lasers, in particular tunable quantum cascade lasers (QCLs), very fast redox switching combined with IR monitoring appears possible. This opens the possibility to use direct electrochemistry for the triggering of fast chemical and biochemical reactions, and the fingerprint selectivity of infrared spectroscopy for the analysis of the reaction details. 

Methods of analyzing the diversity of the selected subset ensure that an appropriate chemical space is covered. Descriptors such as fingerprints, and 2D, and 3D descriptors, as well as molecular surface properties, which can be... 

Reymond, J.-L. (ed.) (2006) Enzyme Assays High-Throughput Screening, Genetic Selection and Fingerprinting, Wiley-VCH, Weinheim, Germany. 

High-throughput Screening, Genetic Selection and Fingerprinting... 

Wild DJ, Blankley J. Comparison of 2D fingerprint types and hierarchy level selection methods for structural grouping using Ward s clustering. J Chem Inf Comput Sci 2000 40 155-62. 

Hence there are multiple solutions for the final set of 10000 compounds. The final selection can be diversity driven using for example cluster analysis based on multiple fingerprints [63], hole filling strategies by using scaffold/ring analysis (LeadScope [66], SARVision [66]) or pharmacophore analysis [67, 68]. For a review of computational approaches to diversity and similarity-based selections, see the paper of Mason and Hermsmeier [69] and the references therein. 

Figure 3 Root fingerprints of Pseudomimets sp. associated with barley seedlings showing the production of siderophore by actively growing bacteria located in the zone of elongation behind the root tips. Root.s were pressed on to an iron-deficient minimal medium selective for Pseudomonas. After growth of the colonies, the production of siderophore was visualized by exposure of the agar plate to ultraviolet light, which causes the siderophore to Huoresce.

Infrared spectroscopy, which is recognised as an analytical technique with high selectivity and fingerprinting ability for molecular compounds, can be used... 

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