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Computer software SCORE

It is not necessary to restrict each measurement technique to two PCs indeed, in many practical cases four or five PCs are employed. Computer software is available to compare scores plots and provide a numerical indicator of the closeness of the fit, but it is not easy to visualise. Because PCs do not often have a physical meaning, it is important to recognise that in some cases it is necessary to include several PCs for a meaningful result. For example, if two datasets are characterised by four PCs, and each one is of approximately equal size, the first PC for the reference dataset may correlate most closely with the third for the comparison dataset, so including only the... [Pg.222]

A CBT/CAT is a test administered at a computer. CBT stands for computer-based test and CAT stands for computer-adaptive test. Special software enables the computer to accurately determine your proficiency at a given task within a short time. In brief, every test taker gets a different set of questions. The computer uses your performance on the early questions to give either easier or more difficult subsequent questions. This is the adaptive part. The harder the questions you successfully answer, the higher your score. You will find more information and specific strategies for CBT/CATs on the following pages. [Pg.5]

To exemplify a molecular similarity method, we employed here a 3D shape-based molecular similarity approach using OpenEye scientific software (OpenEye). A set of 27 molecules (Amoore, 1971) were compared to benzaldehyde (query molecule). The representation used here is based on the volume of each molecule. A conformational ensemble is built for the molecules in the database, whereas the conformation of the query remains fixed (the chemical nature of benzaldehyde does not entail different conformers, though in many cases the conformation of the query molecules might be complex and crucial). After the conformers of each molecule in the data set are built, each one of them is compared with the query and a similarity value is computed. For the particular program employed here (ROCS), the similarity is quantified as a score formed by two terms, one takes into account the chemical nature of the molecules while the other relies on molecular shape, such score is referred to as combo score. The maximum similarity value is 2 which can only be obtained from the comparison of a molecule with itself in the exact same conformation (perfect match). The normalized values (from 0 to 1) for the odor and combo score similarities are compared in the graph shown in Fig. 2.4. As can be observed, as the combo score increases, the odor similarity to benzaldehyde also increases. This correlation shows that part of the odor similarity was captured by the molecular... [Pg.45]

Numerous computational methods have been developed to predict aqueous solubility from molecular structure (Jorgensen and Duffy, 2002 Delaney, 2005). Many of them have an accuracy of 1 log unit. Commercial solubility software is widely available and some of these products estimate the solubility-pH profile for ionizable compounds. Software is most useful for virtual screening of large libraries, prioritization of compounds prior to synthesis and scoring of HTS hits (Oprea et al., 2005). Calculated values can be used to alert teams to potential solubility issues. [Pg.126]

Another place where one can submit SMILES or mohiles and have a similarity score computed is described at http // www.jchem.com/doc/user/Compr.html (hbrary comparison based on similarity) and at http //www.jchem.com/doc/ user/Jcsearch.html (for all kinds of searching including the Tanimoto-based similarity method). Both of these methods are included in the JChem software (http //www.chemaxon. com/products.html), which is free for academic use. [Pg.267]


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See also in sourсe #XX -- [ Pg.65 , Pg.85 , Pg.87 ]

See also in sourсe #XX -- [ Pg.65 , Pg.85 , Pg.87 ]




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