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药物设计

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材料科学
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经济学与金融学
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药物设计论文


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药物-蛋白质亲和力预测 药物-靶标相互作用预测 药物重定向 分子性质预测 蛋白质-蛋白质亲和力预测
药物代谢 药物毒理学 药物安全 抗原表位预测 药物-药物相互作用预测
基于配体的从头药物设计 基于受体的从头药物设计 药物知识图谱 药物-靶标的分子对接 分子逆合成设计
AI分子生成 抗体药物发现 免疫治疗(含CAR-T) 制药公司论文 AI4Drug-Papers

药物毒理学

1 Machine Learning Toxicity Prediction: Latest Advances by Toxicity End Point. ACS OMEGA. 2022
2 ToxMVA: An end-to-end multi-view deep autoencoder method for protein toxicity prediction.COMPUTERS IN BIOLOGY AND MEDICINE. 2022
3 toxCSM: comprehensive prediction of small molecule toxicity profiles. BRIEFINGS IN BIOINFORMATICS. 2022
4 ToxIBTL: prediction of peptide toxicity based on information bottleneck and transfer learning. BIOINFORMATICS. 2022
5 ToxinPred2: an improved method for predicting toxicity of proteins. BRIEFINGS IN BIOINFORMATICS. 2022
6 VenomPred: A Machine Learning Based Platform for Molecular Toxicity Predictions. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES..2022
7 Mining Toxicity Information from Large Amounts of Toxicity Data. JOURNAL OF MEDICINAL CHEMISTRY. 2021
8 GGL-Tox: Geometric Graph Learning for Toxicity Prediction. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021
9 Toxicity prediction based on artificial intelligence: A multidisciplinary overview. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. 2021
10 Discriminant models on mitochondrial toxicity improved by consensus modeling and resolving imbalance in training. CHEMOSPHERE. 2020
11 Neural network activation similarity: a new measure to assist decision making in chemical toxicology. CHEMICAL SCIENCE 2020
12 Deep Learning-Based Conformal Prediction of Toxicity. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2021
13 TOXRIC: a comprehensive database of toxicological data and benchmarks. NUCLEIC ACIDS RESEARCH 2022
14 Artificial Intelligence for Drug Toxicity and Safety. TRENDS IN PHARMACOLOGICAL SCIENCES 2019
15 eToxPred: a machine learning-based approach to estimate the toxicity of drug candidates. BMC PHARMACOLOGY & TOXICOLOGY 2019
   
   
   
   
   

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