Toxtree: Toxic Hazard Estimation:化合物的毒性预测-开源

上传者: 42119358 | 上传时间: 2021-07-31 20:25:03 | 文件大小: 77.29MB | 文件类型: ZIP
GUI应用程序,可估计化合物的毒性危害。 最新版本包括以下毒性预测模块:-Cramer规则(口服毒性)-通过Verhaar方案的毒性作用方式-皮肤刺激和眼睛刺激性预测-Benigni / Bossa致突变性和致癌性规则库-开始生物降解和持久性预测-皮肤敏化React域-Kroes TTC决策树-SMARTCyp-细胞色素P450介导的药物代谢和代谢产物预测-啮齿动物体内微核测定的结构警报(ISSMIC)-官能团鉴定的结构警报(ISSFUNC)-与共价相关的结构警报蛋白质结合和DNA结合。 -Ames诱变性Toxtree提供了一个插件框架,以结合不同的估算方法。 与平台无关(使用Java编写),并使用The Chemistry Development Kit。

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