RASA:A Rapid Retrosynthesis-Based Scoring Method for the Assessment of Synthetic Accessibility of Dr

来源 :第九届IUPAC化学生物学国际研讨会暨第八届世界华人药物化学研讨会 | 被引量 : 0次 | 上传用户:cx313
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  In this account,a rapid retrosynthesis-based scoring method for the assessment of synthetic accessibility of drug-like molecules,called RASA(Retrosynthesis-based Assessment of Synthetic Accessibility) is devised.RASA firstly constructs a synthesis tree for the target molecule based on retrosynthetic analysis;in this process a series of strategies are suggested for limiting combinatorial explosion of the synthesis tree.A scoring function (RASA-score) for the assessment of synthetic accessibility is then proposed based on the optional effective synthetic routes,the complexity of reaction and the difficulty of separation/purification associated with the most favorable synthetic route.
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