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Computing times are in the range of 7 to 8 compounds per second in case of searching with drug-like target molecules.
The same method has been used for all the new Excel formulas - for example, on a 2.13 MHz laptop with 4 GB of memory running Vista, a formula entry such as: ' = GetCDKDescriptor(C2, XLogP",1)' will calculate the XLogP descriptor for > 100 compounds per second when copied down for a column of Smiles strings (see also Table 1).
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In general, binary fingerprint-based 2-D similarity methods can compare on the order of one million compound pairs per second per CPU core, but many 3-D similarity methods (such as ROCS [16, 17], used by PubChem) can only compare on the order of 100 ~ 1000 conformer pairs per second per CPU core.
The 2-D similarity of chemical structures with binary fingerprints is relatively fast, with rates of 10^6 compound pair similarities per second per processor core achievable.
Table 2 Radiolabelling of a small library of 13N labelled α-aminoacyl amide derivatives and γ-lactams Fig. 2 HPLC chromatogram of the crude radiolabelled product (Table 1, entry 9). a Radioactivity (counts per second); target compound 1 at Rt 11.58 min; unreacted [13N]NH3 at Rt 1.82 min; unknown by-product at Rt 8.55 min.
It was a case of bad luck, I thought when I could think again -a simple case of gravity compounding a fracture at 32 feet per second.
However, if the 3-D neighboring considers ten diverse conformers per compound, a throughput of 100,000 conformer pairs per second per CPU core corresponds to a throughput on the order of magnitude of 1000 compound pairs per second per CPU core because there can be 100 conformer pairs (10 × 10 = 100) for each compound pair.
Those loans total around $1.4 trillion with interest compounding at a rate of around $2,726 per second.
To test whether water and organic compounds could survive the high pressures and high temperatures of a collision, Blank and her colleagues worked for three years to design a steel capsule that would not rupture when hit with a mile-per-second (1.6 kilometer-per-second) bullet fired from an 80-mm bore cannon at the University of Chicago and later at Los Alamos National Laboratory.
Table 2 Compounds-per-protein and per-document.
But many car lovers question the accuracy of the information provided by such software, because the measurements are so small and because any errors can be compounded as the processor adds them up hundreds of times per second.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com