Wisdom of crowds for synthetic accessibility evaluation
Wisdom of crowds for synthetic accessibility evaluation
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DOI：
10.1016/j.jmgm.2018.01.011
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发表时间：
2018-03-01
影响因子：
2.9
通讯作者：
Kashima, Hisashi
中科院分区：
文献类型：
--
作者：
Baba, Yukino;Isomura, Tetsu;Kashima, Hisashi
综合可及性评价是评估化合物合成难易程度的一个过程。一种快速评估大量化合物合成可及性的方法有望带来药物发现的突破。虽然已经提出了几种计算方法，但化合物的评价仍然是由药物化学家进行的，然而，由于缺乏化学家，人工评价的吞吐量很低，这是处理大量化合物的关键问题。我们提出使用众包来解决这一问题，并进行了实验，研究了将半专家和统计聚集方法结合到综合可达性评估中的可行性。我们的实验结果表明，通过对半专家的判断进行统计聚合，我们可以获得准确的综合可达性分数。(C)2018 Elsevier Inc.保留所有权利。
Synthetic accessibility evaluation is a process to assess the ease of synthesis of compounds. A rapid method for the assessment of synthetic accessibility for a vast number of chemical compounds is expected to bring about a breakthrough in the drug discovery. Although several computational methods have been proposed, the compound evaluation has still been processed by medicinal chemists; however, the low throughput of the human evaluation due to the lack of chemists is a critical issue for handling a large number of compounds. We propose the use of crowdsourcing for addressing this problem, and we conducted experiments to investigate the feasibility of incorporating semi-experts and a statistical aggregation method into the synthetic accessibility evaluation. Our experimental results show that we can obtain accurate synthetic accessibility scores through the statistical aggregation of judgments from semi-experts. (C) 2018 Elsevier Inc. All rights reserved.