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Compound selection procedures based on molecular similarity and diversity are widely used in drug discovery. Current algorithms are often time consuming when applied to very large compound sets. This paper describes the acceleration of two selection algorithms (the leader and the spread algorithms) on graphical processing units (GPUs). We first parallelized the molecular similarity calculation based on Daylight fingerprints and the Tanimoto index and then implemented the two algorithms on GPU hardware using the open source Thrust library. Experiments show that the GPU leader algorithm is 73-120 times faster than the CPU version, and the GPU spread algorithm is 78-143 times faster than the CPU version.

Huaxi Yaoxue Zazhi

Linear magnifying technology in preparative high performance liquid chromatography

Author: Cheng, Xiaowei ; He, Meilian

A review with 10 references on recent progress in the linear magnifying technol. of preparative HPLC.The essentials of the linear magnifying technol., factors affecting scale up in packing size, column dimension, and operating method were described.Perspective in the applications and development of preparative HPLC were discussed.

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