Optimization of Computations Used in Information Theory Applied to Base Pair Analysis
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Base Pair Analysis
Concurrent Collections (CnC)
High Performance Computing Facility (HPCF)
predicting where enzymes will bind
Information theory is used in biology as an approach to analyzing and discovering enzyme binding sites in DNA. By using entropy, a measure of uncertainty, to analyze samples, information can be gained to make predictions more certain, or less uncertain. Information is gained by measuring how uncertain we expect to be at a site and deduct the uncertainty from observing the site. To get the desired accuracy needed for these predictions, one has to do costly computations. When there are hundreds of samples, values can be approximated sufficiently accurately. When there are very few samples, values can be calculated by exhaustive enumeration. In the intermediate range, however, it’s not clear that the existing approximations are optimal and the original method of exhaustive enumeration is very costly with regards to time and memory. The better these predictions are the better biologists can predict where enzymes will bind when performing expensive wet lab experiments. By predicting where the enzymes bind, they are predicting what function the protein will take. This work develops an algorithm for the intermediate range of sample sizes that is much faster and uses less memory in the process than the original method. The original naive computation is of exponential time complexity with respect to the number of samples. The new algorithm uses number theory to reduce the time complexity to cubic and further simplify the computation by using assumptions from biology. This is a substantial speedup in all ranges of sample sizes, born out by comparing Python, MATLAB, and serial C code. Computational experiments that parallelize the studies using the Intel Concurrent Collections (CnC) programming paradigm moreover show that tools from parallel computing can be useful to make larger parameter studies feasible in reasonable time.