HP ProLiant DL980 G7を用いた大規模創薬モデリング 報告書
Contents
1. 3 chemical genomics Dased virtual screening CGBVS 3 CGBVS N N 1 ER i f 3 CGBVS orphan orphan GPCR2. CPU Python multiprocessing C 0penMP Support Vector Machine Xeon E7 8 80 HP ProLiant DL980 G7 TB J B Brown 1 1 1 GPCR GPCR 7
3. 0 f ax by c Technical white paper HP ProLiant DL980 G7 2 2 2 QSAR GPCR I QSAR QSAR 2
4. 2 2 1 QSAR QSAR QSAR SVM Cortes and Vapnik Machine Learning 20 273 SVM QSAR 10uM SVM 2 2
5. 1 2000 GPCR rhodopsin PDB 1F88 2010 dopamine D PDB 3PBL 7 3 M 1 2 10 1 GPCR 1069
6. Python multiprocessing import multiprocessing def computeWorker data worker_id totalWorkers OutputFile file_lock kwargs def writeBuffer filename fileLock bufferData fileLock acquire bufferData fileLock release try if counter totalWorkers worker_id if len buffer bufferLimit writeBuffer outputFile file_lock buffer except Exception msg loggercritical Exception s s workerName msg 1 def masterProcess maxWorkers None CPU numWorkers multiDrocessing CDU_COunt if maxWorkers is None else int maxWorkers useFileLock multiprocessing Lock processPool list for worker_counter in xrange numWorkers newProcess multiprocessind Process targe
7. Copyright 2013 Hewlett Packard Development Company L P 136 871 1 2 2 1
8. 100 HP ProLiant DL980 G7 SVM 100 14 5 GPCR 1000 GPCR 1069 HP ProLiant DL980 G7 100 100 GPCR GPCR
9. 1 2000 rhodopsin GPCR Science 289 739 2010 dopamine GPCR S5ge7ce 330 1091 GPCR 1000 GPCR Technical white paper HP ProLiant DL980 G7 GPCR GPCR GPCR GPCR
10. 3 1060 QSAR CGBVS Yabuuchi et al Mo Syst Biol 7 472 2011 5200 Brown et al 85 BM PIDD 136 2012 2 10000 Technical white paper HP ProLiant DL980 G7 Inte inside I a I Xeor Xeon E7 4 HP ProLiant DL980 67 4 1 HP ProLiant DL980 G7 2 QSAR SVM
11. N 03 5749 8328 9 00 19 00 10 0017 00 5 1 HP ProLiant httD www hp com jp proliant Intel Intel Intel Inside Intel Inside Xeon Xeon Inside Intel Corporation A SOY INK EA A 2013 3
12. DL980 G7 DL980 G7 Python pickle i7 870 Python pickle DL980 G7 SQLite3 17 870 50Lite3 Storade backend DL980 G7 MyS0L 17 870 MyS0L 0 0000 100000 150000 200000 250000 300000 350000 Function evaluations Der second 4 3 RAM QSAR HP ProLiant DL980 G7 HP ProLiant DL980 G7 100 000 Brown et al 85 BM PIDD 136 2012 10 C OpenMP LibSVM Chang and Lin 4C Trans Intell Sys Tech 2 27 HP ProLiant DL980 G7 80 10 10 1 000 000
13. Technical white Daper HP ProLiant DL980 Po WI inteD inside me Xeor Xeon E7 G protein coupled receptor GPCR GPCR GPCR Es
14. t computeWorker name computeWorker worker_counter 1 args data worker_counter numWorkers dbFilename useFileLock kwargs kwards DrOcessPool aDDend newProcesSs forp in processPool p start forpin processPool p join HP ProLiant DL980 G7 9 Xeon E7 4870 2 4GHz 8 80 2TB 900GB SAS HDDX8 7 2TB 0S Red Hat Enterprise Linux 6 2 Technical white paper HP ProLiant DL980 G7 4 2 CPU 3 Inteli7 870 HP ProLiant DL980 G7 4 4 InteLi7 870
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