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(2022, November) Journal of Chemical Information and Modeling Vol. 62 (21) American Chemical Society (ACS)

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Reference TypeJournal (issue)
JournalJournal of Chemical Information and ModelingISSN1549-9596
Year2022 (November)Volume62
Issue<   21   >
PublisherAmerican Chemical Society (ACS)
Mindat Ref. ID15511395Long-form Identifiermindat:1:5:15511395:6
GUID0
Full Reference(2022, November) Journal of Chemical Information and Modeling Vol. 62 (21) American Chemical Society (ACS)
Plain Text(2022, November) Journal of Chemical Information and Modeling Vol. 62 (21) American Chemical Society (ACS)
In(2022) Journal of Chemical Information and Modeling Vol. 62. American Chemical Society (ACS)

Contains

(2022) Issue Editorial Masthead. Journal of Chemical Information and Modeling, 62 (21) doi:10.1021/civ062i021_1630065
(2022) Issue Publication Information. Journal of Chemical Information and Modeling, 62 (21) doi:10.1021/civ062i021_1630064
Wei, Guo-Wei, Soares, Thereza A., Wahab, Habibah, Zhu, Feng (2022) Computational Chemistry in Asia. Journal of Chemical Information and Modeling, 62 (21) 5035-5037 doi:10.1021/acs.jcim.2c01050
Xu, Pengcheng, Chang, Dongping, Lu, Tian, Li, Long, Li, Minjie, Lu, Wencong (2022) Search for ABO3 Type Ferroelectric Perovskites with Targeted Multi-Properties by Machine Learning Strategies. Journal of Chemical Information and Modeling, 62 (21) 5038-5049 doi:10.1021/acs.jcim.1c00566
Nguyen-Vo, Thanh-Hoang, Trinh, Quang H., Nguyen, Loc, Do, Trang T. T., Chua, Matthew Chin Heng, Nguyen, Binh P. (2022) Predicting Antimalarial Activity in Natural Products Using Pretrained Bidirectional Encoder Representations from Transformers. Journal of Chemical Information and Modeling, 62 (21) 5050-5058 doi:10.1021/acs.jcim.1c00584
Nguyen-Vo, Thanh-Hoang, Trinh, Quang H., Nguyen, Loc, Nguyen-Hoang, Phuong-Uyen, Nguyen, Thien-Ngan, Nguyen, Dung T., Nguyen, Binh P., Le, Ly (2022) iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors Using Multitask Learning and Molecular Fingerprint-Embedded Encoding. Journal of Chemical Information and Modeling, 62 (21) 5059-5068 doi:10.1021/acs.jcim.1c00628
Aggarwal, Rishal, Gupta, Akash, Chelur, Vineeth, Jawahar, C. V., Priyakumar, U. Deva (2022) DeepPocket: Ligand Binding Site Detection and Segmentation using 3D Convolutional Neural Networks. Journal of Chemical Information and Modeling, 62 (21) 5069-5079 doi:10.1021/acs.jcim.1c00799
Nguyen, Loc, Nguyen Vo, Thanh-Hoang, Trinh, Quang H., Nguyen, Bach Hoai, Nguyen-Hoang, Phuong-Uyen, Le, Ly, Nguyen, Binh P. (2022) iANP-EC: Identifying Anticancer Natural Products Using Ensemble Learning Incorporated with Evolutionary Computation. Journal of Chemical Information and Modeling, 62 (21) 5080-5089 doi:10.1021/acs.jcim.1c00920
Li, Wenze, Wang, Donghan, Yang, Zirui, Zhang, Huijie, Hu, LiHong, Chen, GuanHua (2022) DeepNCI: DFT Noncovalent Interaction Correction with Transferable Multimodal Three-Dimensional Convolutional Neural Networks. Journal of Chemical Information and Modeling, 62 (21) 5090-5099 doi:10.1021/acs.jcim.1c01305
Krishnan, Sowmya Ramaswamy, Bung, Navneet, Vangala, Sarveswara Rao, Srinivasan, Rajgopal, Bulusu, Gopalakrishnan, Roy, Arijit (2022) De Novo Structure-Based Drug Design Using Deep Learning. Journal of Chemical Information and Modeling, 62 (21) 5100-5109 doi:10.1021/acs.jcim.1c01319
Li, Mengrong, Li, Miaomiao, Guo, Jingjing (2022) Molecular Mechanism of Ca2+ in the Allosteric Regulation of Human Parathyroid Hormone Receptor-1. Journal of Chemical Information and Modeling, 62 (21) 5110-5119 doi:10.1021/acs.jcim.1c00471
Zhang, Fuhui, Chen, Xin, Chen, Jianfang, Xu, Yanjiani, Li, Shiqi, Guo, Yanzhi, Pu, Xuemei (2022) Probing Allosteric Regulation Mechanism of W7.35 on Agonist-Induced Activity for μOR by Mutation Simulation. Journal of Chemical Information and Modeling, 62 (21) 5120-5135 doi:10.1021/acs.jcim.1c00650
Wang, Yang (2022) Extension and Quantification of the Fries Rule and Its Connection to Aromaticity: Large-Scale Validation by Wave-Function-Based Resonance Analysis. Journal of Chemical Information and Modeling, 62 (21) 5136-5148 doi:10.1021/acs.jcim.1c00735
Huo, Donghui, Wang, Shiyu, Kong, Yue, Qin, Zijian, Yan, Aixia (2022) Discovery of Novel Epidermal Growth Factor Receptor (EGFR) Inhibitors Using Computational Approaches. Journal of Chemical Information and Modeling, 62 (21) 5149-5164 doi:10.1021/acs.jcim.1c00884
Cui, Shaoli, Zhang, Weijia, Shao, Xueguang, Cai, Wensheng (2022) Hyperactive Antifreeze Proteins Promote Ice Growth before Binding to It. Journal of Chemical Information and Modeling, 62 (21) 5165-5174 doi:10.1021/acs.jcim.1c00915
Chen, Jianfang, Liu, Jiangting, Yuan, Yuan, Chen, Xin, Zhang, Fuhui, Pu, Xuemei (2022) Molecular Mechanisms of Diverse Activation Stimulated by Different Biased Agonists for the β2-Adrenergic Receptor. Journal of Chemical Information and Modeling, 62 (21) 5175-5192 doi:10.1021/acs.jcim.1c01016
Paul, Rabindranath, Bera, Siddhartha, Devi, Madhusmita, Paul, Sandip (2022) Inhibition of Aβ16–22 Peptide Aggregation by Small Molecules and Their Permeation through POPC Lipid Bilayer: Insight from Molecular Dynamics Simulation Study. Journal of Chemical Information and Modeling, 62 (21) 5193-5207 doi:10.1021/acs.jcim.1c01366
Feng, Guoqin, Zhang, Xiangying, Li, Yan, Wang, Renxiao (2022) Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 62 (21) 5208-5222 doi:10.1021/acs.jcim.0c01420
Huang, Yunyuan, Wang, Jiqun, Liu, Jiaqi, Shi, Donglei, Li, Xiaokang, Wang, Manjiong, Lu, Taotao, Jiang, Bei, Xia, Conglong, Lin, Houwen, Xu, Yixiang, Li, Jian (2022) Rapid Repurposing of Novel Combination Drugs for the Treatment of Heart Failure via a Computationally Guided Network Screening Approach. Journal of Chemical Information and Modeling, 62 (21) 5223-5232 doi:10.1021/acs.jcim.1c00132
Chen, Haiyi, Zhou, Rui, Pang, Jinping, Guo, Yue, Chen, Jiawen, Kang, Yu, Duan, Mojie, Hou, Tingjun (2022) Molecular View on the Dissociation Pathways and Transactivation Regulation Mechanism of Nonsteroidal GR Ligands. Journal of Chemical Information and Modeling, 62 (21) 5233-5245 doi:10.1021/acs.jcim.1c00150
Hao, Dongxiao, Wang, He, Zang, Yongjian, Zhang, Lei, Yang, Zhiwei, Zhang, Shengli (2022) Mechanism of Glycans Modulating Cholesteryl Ester Transfer Protein: Unveiled by Molecular Dynamics Simulation. Journal of Chemical Information and Modeling, 62 (21) 5246-5257 doi:10.1021/acs.jcim.1c00233
Wang, Yibo, Wu, Siru, Zhang, Cong, Jin, Yushan, Wang, Xiaohui (2022) Dissecting the Role of N-Glycan at N413 in Toll-like Receptor 3 via Molecular Dynamics Simulations. Journal of Chemical Information and Modeling, 62 (21) 5258-5266 doi:10.1021/acs.jcim.1c00818
Dong, Wanqian, Zhou, Rui, Chen, Jiawen, Shu, Zhengyu, Duan, Mojie (2022) Phosphorylation Regulation on the Homo-Dimeric Binding of Transactive Response DNA-Binding Protein. Journal of Chemical Information and Modeling, 62 (21) 5267-5275 doi:10.1021/acs.jcim.1c01224
Hariono, Maywan, Wijaya, Dominikus B. E., Chandra, Teddy, Frederick, Nico, Putri, Agnes B., Herawati, Erlia, Warastika, Luthfi A., Permatasari, Merry, Putri, Agata D. A., Ardyantoro, Satrio (2022) A Decade of Indonesian Atmosphere in Computer-Aided Drug Design. Journal of Chemical Information and Modeling, 62 (21) 5276-5288 doi:10.1021/acs.jcim.1c00607
Zhao, Yunshuo, Chen, Xiaotong, Ding, Zhe, He, Chuanjie, Gao, Guanfei, Lyu, Sifan, Gao, Yanfeng, Du, Jiangfeng (2022) Identification of Novel CD39 Inhibitors Based on Virtual Screening and Enzymatic Assays. Journal of Chemical Information and Modeling, 62 (21) 5289-5304 doi:10.1021/acs.jcim.1c00590
Mardianingrum, Richa, Hariono, Maywan, Ruswanto, Ruswanto, Yusuf, Muhammad, Muchtaridi, Muchtaridi (2022) Synthesis, Anticancer Activity, Structure–Activity Relationship, and Molecular Modeling Studies of α-Mangostin Derivatives as hERα Inhibitor. Journal of Chemical Information and Modeling, 62 (21) 5305-5316 doi:10.1021/acs.jcim.1c00926

See Also

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