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Bioorganic & Medicinal Chemistry|November 21, 2019
Discovery of novel nonpeptide small-molecule NRP1 antagonists: Virtual screening, molecular simulation and structural modificationKewen Peng, Yu Li, Ying Bai, et al.Briefings in Bioinformatics|April 8, 2022
Characterizing the stabilization effects of stabilizers in protein-protein systems with end-point binding free energy calculationsRongfan Tang, Pengcheng Chen, Zhe Wang, et al.Physical Chemistry Chemical Physics : PCCP|December 22, 2015
Molecular principle of the cyclin-dependent kinase selectivity of 4-(thiazol-5-yl)-2-(phenylamino) pyrimidine-5-carbonitrile derivatives revealed by molecular modeling studiesXiaotian Kong, Huiyong Sun, Peichen Pan, et al.Bioorganic Chemistry|September 1, 2018
Identification of novel and selective non-peptide inhibitors targeting the polo-box domain of polo-like kinase 1Yanhong Chen, Zhiyan Li, Yu Liu, et al.Journal of Medicinal Chemistry|August 17, 2019
Drug Discovery Targeting Anaplastic Lymphoma Kinase (ALK)Xiaotian Kong, Peichen Pan, Huiyong Sun, et al.Physical Chemistry Chemical Physics : PCCP|July 23, 2016
Assessing the performance of the MM/PBSA and MM/GBSA methods. 6. Capability to predict protein-protein binding free energies and re-rank binding poses generated by protein-protein dockingFu Chen, Hui Liu, Huiyong Sun, et al.Drug Discovery Today|March 8, 2013
Current developments of macrophage migration inhibitory factor (MIF) inhibitorsLei Xu, Youyong Li, Huiyong Sun, et al.Journal of Chemical Information and Modeling|September 19, 2014
Assessing an ensemble docking-based virtual screening strategy for kinase targets by considering protein flexibilitySheng Tian, Huiyong Sun, Peichen Pan, et al.Briefings in Bioinformatics|May 17, 2022
fastDRH: a webserver to predict and analyze protein-ligand complexes based on molecular docking and MM/PB(GB)SA computationZhe Wang, Hong Pan, Huiyong Sun, et al.Journal of Chemical Information and Modeling|August 9, 2024
RLpMIEC: High-Affinity Peptide Generation Targeting Major Histocompatibility Complex-I Guided and Interpreted by Interaction Spectrum-Navigated Reinforcement LearningQirui Deng, Zhe Wang, Sutong Xiang, et al.Pageof 11