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Computers in Biology and Medicine|December 21, 2023
Dissecting the role of ALK double mutations in drug resistance to lorlatinib with in-depth theoretical modeling and analysisXing Zhang, Jianbo Tong, Tianhao Wang, et al.Journal of Chemical Theory and Computation|February 1, 2024
Comprehensive, Open-Source, and Automated Workflow for Multisite λ-Dynamics in Lead OptimizationRenling Hu, Jintu Zhang, Yu Kang, et al.Scientific Reports|January 26, 2019
Improving orthotopic mouse models of patient-derived breast cancer brain metastases by a modified intracarotid injection methodZongming Liu, Yanzhi Wang, Sheheryar Kabraji, et al.Journal of the American Chemical Society|November 5, 2024
Deep Lead Optimization: Leveraging Generative AI for Structural ModificationOdin Zhang, Haitao Lin, Hui Zhang, et al.Journal of Cheminformatics|November 1, 2017
Comparative analyses of structural features and scaffold diversity for purchasable compound librariesJun Shang, Huiyong Sun, Hui Liu, et al.Journal of Cheminformatics|July 4, 2023
TB-IECS: an accurate machine learning-based scoring function for virtual screeningXujun Zhang, Chao Shen, Dejun Jiang, et al.Scientific Reports|August 24, 2017
How Does the L884P Mutation Confer Resistance to Type-II Inhibitors of JAK2 Kinase: A Comprehensive Molecular Modeling StudyXiaotian Kong, Huiyong Sun, Peichen Pan, et al.Journal of Medicinal Chemistry|August 2, 2022
Boosting Protein-Ligand Binding Pose Prediction and Virtual Screening Based on Residue-Atom Distance Likelihood Potential and Graph TransformerChao Shen, Xujun Zhang, Yafeng Deng, et al.Scientific Reports|November 24, 2016
In Silico Exploration for Novel Type-I Inhibitors of Tie-2/TEK: The Performance of Different Selection Strategy in Selecting Virtual Screening CandidatesPeichen Pan, Huiyong Sun, Hui Liu, et al.Scientific Reports|February 14, 2015
Revealing the favorable dissociation pathway of type II kinase inhibitors via enhanced sampling simulations and two-end-state calculationsHuiyong Sun, Sheng Tian, Shunye Zhou, et al.Pageof 10