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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

蛋白质-蛋白质亲和力预测

1 PPI-Affinity: A Web Tool for the Prediction and Optimization of Protein-Peptide and Protein-Protein Binding Affinity. JOURNAL OF PROTEOME RESEARCH. 2022. pdf
2 Machine learning methods for protein-protein binding affinity prediction in protein design. Frontiers in bioinformatics. 2023 Link
3 A topology-based network tree for the prediction of protein-protein binding affinity changes following mutation. NATURE MACHINE INTELLIGENCE. 2020 Link
4 Binding affinity prediction for antibody-protein antigen complexes: A machine learning analysis based on interface and surface areas .JOURNAL OF MOLECULAR GRAPHICS & MODELLING.2022 pdf
5 ISLAND: in-silico proteins binding affinity prediction using sequence information. BIODATA MINING. 2020. Link (Github 代码有)
6 Predicting binding affinities of emerging variants of SARS-CoV-2 using spike protein sequencing data: observations, caveats and recommendations. BRIEFINGS IN BIOINFORMATICS. 2022. pdf
7 Hom-Complex-Based Machine Learning (HCML) for the Prediction of Protein-Protein Binding Affinity Changes upon Mutation. JOURNAL OF CHEMICAL INFORMATION AND MODELING. 2022 pdf
8 mCSM-PPI2: predicting the effects of mutations on protein-protein interactions. NUCLEIC ACIDS RESEARCH. 2019 Link (有web服务)
9 SAAMBE-SEQ: a sequence-based method for predicting mutation effect on protein-protein binding affinity. BIOINFORMATICS. 2021. Link
10 Vaccine-escape and fast-growing mutations in the United Kingdom, the United States, Singapore, Spain, India, and other COVID-19-devastated countries. 2021. pdf (这是了解新冠免疫逃逸的必看论文)
11 In silico analysis of SARS-CoV-2 spike protein N501Y and N501T mutation effects on human ACE2 binding. JOURNAL OF MOLECULAR GRAPHICS & MODELLING. 2021 pdf
12 Omicron BA.2 (B.1.1.529.2): High Potential for Becoming the Next Dominant Variant.JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 2022
13 SAAMBE-3D: Predicting Effect of Mutations on Protein-Protein Interactions.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES. 2020. Link
14 VarEPS: an evaluation and prewarning system of known and virtual variations of SARS-CoV-2 genomes. NUCLEIC ACIDS RESEARCH. 2022. pdf
15 D3AI-Spike: A deep learning platform for predicting binding affinity between SARS-CoV-2 spike receptor binding domain with multiple amino acid mutations and human angiotensin-converting enzyme 2. COMPUTERS IN BIOLOGY AND MEDICINE. 2022. pdf
16 The SARS-CoV-2 Spike variant D614G favors an open conformational state. SCIENCE ADVANCES. 2021 link
17 Persistent spectral based ensemble learning (PerSpect-EL) for protein-protein binding affinity prediction.BRIEFINGS IN BIOINFORMATICS. 2022 pdf
18 Deep geometric representations for modeling effects of mutations on protein-protein binding affinity. PLOS Comput. Biol. 2021 pdf
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