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Machine Learning to Predict Homolytic Dissociation Energies of C-H Bonds: Calibration of DFT-based Models with Experimental Data
Author: Li, Wanli; Luan, Yue; Zhang, Qingyou; Aires-de-Sousa, Joao
Journal: MOLECULAR INFORMATICS. 2023; Vol. 42, Issue 1, pp. -. DOI: 10.1002/minf.202200193
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FSDscore: An Effective Target-focused Scoring Criterion for Virtual Screening
Author: Hua, Yi; Huang, Dingfang; Liang, Li; Qian, Xu; Dai, Xiaowen; Xu, Yuan; Qiu, Haodi; Lu, Tao; Liu, Haichun; Chen, Yadong; Zhang, Yanmin
Journal: MOLECULAR INFORMATICS. 2023; Vol. 42, Issue 2, pp. -. DOI: 10.1002/minf.202200039
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Entropy-based lamarckian quantum-behaved particle swarm optimization for flexible ligand docking
Author: You, Qi; Li, Chao; Sun, Jun; Palade, Vasile; Pan, Feng
Journal: MOLECULAR INFORMATICS. 2023; Vol. 42, Issue 3, pp. -. DOI: 10.1002/minf.202200080
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Gas-to-ionic liquid partition: QSPR modeling and mechanistic interpretation
Author: Chang, Jia-Xi; Zou, Jian-Wei; Lou, Chao-Yuan; Ye, Jia-Xin; Feng, Rui; Li, Zi-Yuan; Hu, Gui-Xiang
Journal: MOLECULAR INFORMATICS. 2023; Vol. , Issue , pp. -. DOI: 10.1002/minf.202200223
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Co-model for chemical toxicity prediction based on multi-task deep learning
Author: Yuan Li, Yuan; Chen, Lingfeng; Pu, Chengtao; Zang, Chengdong; Yan, YingChao; Chen, Yadong; Zhang, Yanmin; Liu, Haichun
Journal: MOLECULAR INFORMATICS. 2023; Vol. , Issue , pp. -. DOI: 10.1002/minf.202200257
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RadAA: A Command-line Tool for Identification of Radical Amino Acid Changes in Multiple Sequence Alignments.
Author: Seim I1,2, Baker AM3, Chopin LK1.
Journal: Mol Inform. 2019 Jan;38(1-2):e1800057. doi: 10.1002/minf.201800057. Epub 2018 Jul 17.
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The Alkanes with Maximum Wiener Polarity Index.
Author: Du Z1,2, Ali A3.
Journal: Mol Inform. 2019 Jan;38(1-2):e1800076. doi: 10.1002/minf.201800076. Epub 2018 Aug 9.
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Structure-based Discovery of Novel CK2α-Binding Cyclic Peptides with Anti-cancer Activity.
Author: Tang S1, Zhang N1, Zhou Y1, Cortopassi WA2, Jacobson MP2, Zhao LJ1, Zhong RG1.
Journal: Mol Inform. 2019 Mar;38(3):e1800089. doi: 10.1002/minf.201800089. Epub 2018 Oct 11.