Wisdom of crowds for synthetic accessibility evaluation

摘要

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.