Deep Learning Based Regression and Multi-class Models for Acute Oral Toxicity Prediction with Automa

• 作 者: Youjun Xu Jianfeng Pei Luhua Lai
• 机 构: Center for Quantitative Biology,Academy for Advanced Interdisciplinary Studies,Peking University,Bei
• 出 处: 中国化学会第14 届全国计算(机)化学学术会议暨分子模拟国际论坛
• 发表日期: 2017年10期
• 关键词: Acute oral toxicity convolution neural network deep fingerprints structural frag

　　Median lethal death,LD50,is a general indicator of compound acute oral toxicity(AOT).Various in silico methods were developed for AOT prediction to reduce costs and time.