Property fingerprints

Figure 2.11 Plot of compounds developed for different target classes based on a principal components analysis (PCA) of 2D structure-based property fingerprints. Compounds are coded according to their target class (triangle, PDE square, 5HT receptor diamond, statin circle, F-quinoline antibiotics) and clinical status at the time (gray, ok yellow, clearance issue red,...

Rowell and co-workers [62-64] have developed an electrophoretic fingerprint to uniquely characterize the properties of charged colloidal particles. They present contour diagrams of the electrophoretic mobility as a function of the suspension pH and specific conductance, pX. These fingerprints illustrate anomalies and specific characteristics of the charged colloidal surface. A more sophisticated electroacoustic measurement provides the particle size distribution and potential in a polydisperse suspension. Not limited to dilute suspensions, in this experiment, one characterizes the sonic waves generated by the motion of particles in an alternating electric field. O Brien and co-workers have an excellent review of this technique [65]. 

A fingerprint ofa chemical structure tries to identify a molecule with some special characteristics, much in the same way as a human fingerprint identifies a person. The characteristic property can, for example, be described by the structure or struc-... 

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... 

A recent application of this type of fluid is assistance in the removal of ingested salt spray from jet aircraft compressors and the neutralisation of corrosive effects. Other types of water-displacing fluids are claimed to have fingerprint neutralising properties or to be suitable for use on electrical equipment. Some oil-type materials serve temporarily as engine lubricants and contain suitable inhibitors to combat the corrosive products of combustion encountered in gasoline engines. 

Since September 1997, the Journal of Chemical Education (JCE) publishes on a regular base a Classroom Activity that is set separately on a distinct hard sheet, including both the student activity (on one side) and instructor information sheet (on the back side). These activities are designed to actively engage students, while the topics covered are usually coimected with everyday life and apphcations (e.g. acid rain, bath bubblers, toothpastes, water filtration, anthocyanins, latent fingerprints, etc.). Liapi and Tsaparlis (2007) have used three of these activities (acid rain, bath bubblers, toothpastes) in conjunction with two conventional laboratory activities (some properties of acids/some properties of bases) with a class of ninth-grade students in Greece. An evaluation by the students showed a very positive result in favour of the JCE Activities they are connected with life and involve creativity on the part of the students (Fig. 5.2). 

Beno BR, Mason JS. The design of combinatorial libraries using properties and 3D pharmacophore fingerprints. Drug Discov Today 2001 6(5) 251-8. 

In addition to looking for data trends in physical property space using PCA and PLS, trends in chemical structure space can be delineated by viewing nonlinear maps (NLM) of two-dimensional structure descriptors such as Unity Fingerprints or topological atom pairs using tools such as Benchware DataMiner [42]. Two-dimensional NLM plots provide an overview of chemical structure space and biological activity/molecular properties are mapped in a 3rd and/or 4th dimension to look for trends in the dataset. 

The hormone itself can introduce complexity into bioassays. Many hormones must now be seen and understood not as chemical entities but as chemical pathways where hormonal activity is distributed across a number of chemical species. The more we learn about the pharmacological properties of members of a pathway, the more we are realizing that each one has a mix of common and unique properties. The practical point is that we must be careful about which hormone we choose to drive our bioassays. A hormonal chemical pathway may contain sinks as well as sources. Metabolism and uptake of a hormone can introduce significant distortions into bioassays. All of these factors leave their fingerprints on dose-response curves, and a pharmaceutical researcher developing a new bioassay has to learn to read the signs. 

The resonance Raman spectra are very rich in information. They carry not only a fingerprint of a type of carotenoid and its conformation, but also the information about molecular distortion. Even though the geometric changes are relatively small, resonance Raman can be very useful for the identification and the probing properties of the xanthophyll binding loci. 

In conclusion, the electrochemical data offer a fingerprint of the chemical and topological structure of these dendrimers. Furthermore, the knowledge of the electrochemical properties of the mononuclear components and the synthetic control of the supramolecular structure allow the design of dendrimers with predetermined redox patterns. 

John Lach, William H. Mangione-Smith, and Miodrag Potkonjak. FPGA Fingerprinting Techniques for Protecting Intellectual Property , 1998 Custom Integrated Circuits Conference, Santa Clara, CA, pp. 299-302, May 1998. 213, 214,... 

Disordered carbons usually exhibit a multiscale organization (structure, microtexture, texture)4. Structurally, they are made of more or less distorted polyaromatic layers, nanometric in size. The spatial association or the layers, from the nanometric to the micrometric scales, gives rise to different microtextures (lamellar, porous, concentric, fibrous, etc.) forming the carbons skeleton4. The multiscale organization is the fingerprint of the kind of precursor and of the formation conditions (temperature, pressure, strains, time, etc.) met either in laboratory experiments or in Nature, and is directly related with numerous properties. 

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