Binning analysis

A major potential drawback with cluster analysis and dissimilarity-based methods f selecting diverse compounds is that there is no easy way to quantify how completel one has filled the available chemical space or to identify whether there are any hole This is a key advantage of the partition-based approaches (also known, as cell-bas( methods). A number of axes are defined, each corresponding to a descriptor or son combination of descriptors. Each axis is divided into a number of bins. If there are axes and each is divided into b bins then the number of cells in the multidimension space so created is ... 

Compressibility. The bulk density of a soHd is an essential value used in the analysis of its flow properties, such as when calculating mass flow hopper angles, opening sizes, bin loads, etc. Loose and/or packed density values ate not sufficient. Bulk soHds exhibit a range of densities that vary as a function of consoHdating pressure. This range of densities, called the compressibiHty of the soHd, can often be expressed on a log—log plot as a line or relationship. 

Typical analysis for the neutralization wet process product is given in Table 5. Sodium cyanide is packed in mild steel or fiber dmms and in 1.4 t Flo-bins. Dry sodium cyanide is also shipped in wet-flo tank cars and tmcks of up to 32 t net. At destination, water is circulated through the wet-flo car or trailer to dissolve the dry sodium cyanide at deUvery. This type of shipment reduces freight costs and reduces environmental risks compared with 30% aqueous solution shipment. Safety regulations are imposed by the various shipping lines and by the countries in which cyanide is transported. 

FIG. 21-21 Flow analysis is made by observing an element of material as it moves tbroiigb tbe bin. (Coutiesy of Cbemical Engineering.)... 

Often there are situations in which mass-flow bins cannot be installed for reasons such as space limitations and capacity requirements. Also, sometimes the product to be stored has an FF flow function that lies below the flow factorj, bridging takes place, and unassisted mass flow is not possible. To handle these situations, a number of flow assisters are available, the most desirable of which use a feeder and a short mass-flow hopper to enlarge the flow channel of a funnel-flow bin. The choice of feeder or flow assister should always be made as part of the storage-vessel analysis. The resulting systems are then usually as effective as the mass-flow types. 

Figure 22.4 Monte Carlo techniques were used to simulate different hypothetical individuals for different instances of the trial design, using variability and uncertainty distributions from the model analysis. The result is a collection of predicted outcomes, shown as a binned histogram (top figure). Success was defined as a difference in end point measurement of X or smaller between drug and comparator. Likelihood of success (shown in the bottom figure as a cumulative probability) for this example (low/medium drug dose and high comparator dose) is seen to be low, about 33%.

Fig. 10 Two-dimensional (2D) histograms (plateau scattering vs position) at various electrode potentials for Au(l 11) in 0.1 M H2SO4. The statistical analysis is based on 2D bins...

Pattern and motif analysis Motif Scan PROSITE Pfam http //myhits.isb-sib.ch/cgi-bin/motif scan http //us.expasy.org/prosite/ http //www.sanger.ac.uk/Software/Pfam/ Einding motifs in a sequence. Protein fanulies and domains. Protein fanulies database of hidden Markov models (HMMs). 

The 5 k actives with percent inhibition of 25 to 40% and that feU into clusters of less than five compounds were treated separately using BCUT diversity analysis, as described in Section 6.2.5. A cell-based selection biased by primary activity from six bins per each of six axes yielded 1258 compounds. The combined selection from filtering, clustering, and diversity totaled 6986 compounds representing 3337 ring scaffolds and was submitted for confirmation assays. Note that the full set of 16 k filtered actives contained 9254 ring hashcodes, so the selected set covers 36.1% of the represented scaffolds. Because of the presence of duplicate samples in the corporate screening collection, 7275 samples were pulled and assayed. 

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