title: Virtual screening in small molecule discovery for epigenetic targets.
abstract: Epigenetic modifications are critical mechanisms that regulate many biological processes and establish normal cellular phenotypes. Aberrant epigenetic modifications are frequently linked to the development and maintenance of several diseases including cancer, inflammation and metabolic diseases and so on. The key proteins that mediate epigenetic modifications have been thus recognized as potential therapeutic targets for these diseases. Consequently, discovery of small molecule inhibitors for epigenetic targets has received considerable attention in recent years. Here, virtual screening methods and their applications in the discovery of epigenetic target inhibitors are the focus of this review. Newly emerging approaches or strategies including rescoring methods, docking pose filtering methods, machine learning methods and 3D molecular similarity methods were also underlined. They are expected to be employed for identifying novel inhibitors targeting epigenetic regulation more efficiently.
authors.affiliation: State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.
authors.forename: Guo-Bo
authors.initials: GB
authors.lastname: Li
authors.affiliation: School of Bioengineering, Xihua University, Chengdu 610039, China.
authors.forename: Ling-Ling
authors.initials: LL
authors.lastname: Yang
authors.affiliation: Division of Geriatric Medicine, State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.
authors.forename: Yiming
authors.initials: Y
authors.lastname: Yuan
authors.affiliation: State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China. Electronic address: zoujunwch@scu.edu.cn.
authors.forename: Jun
authors.initials: J
authors.lastname: Zou
authors.affiliation: Division of Emergency, State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Cao
authors.affiliation: State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China.
authors.forename: Sheng-Yong
authors.initials: SY
authors.lastname: Yang
authors.affiliation: School of Medicine/Collaborative Innovation Center of Biotherapy, Nankai University, Tianjin 300071, China.
authors.forename: Rong
authors.initials: R
authors.lastname: Xiang
authors.affiliation: State Key Laboratory of Biotherapy/Collaborative Innovation Center of Biotherapy, West China Hospital, West China Medical School, Sichuan University, Chengdu 610041, China. Electronic address: xiang_mingli@scu.edu.cn.
authors.forename: Mingli
authors.initials: M
authors.lastname: Xiang
mesh_terms: D001185:Artificial Intelligence; D001665:Binding Sites; D003198:Computer Simulation; D015257:DNA-Cytosine Methylases / Q000037:antagonists & inhibitors / Q000737:chemistry; D055808:Drug Discovery / Q000379:methods*; D004353:Drug Evaluation, Preclinical / Q000379:methods; D044127:Epigenesis, Genetic; D056572:Histone Deacetylase Inhibitors / Q000737:chemistry; D006655:Histone Deacetylases / Q000737:chemistry; D008958:Models, Molecular; D017434:Protein Structure, Tertiary; D054852:Small Molecule Libraries; D012984:Software
chemical_list: D056572:Histone Deacetylase Inhibitors; D054852:Small Molecule Libraries; D015257:DNA-Cytosine Methylases; D006655:Histone Deacetylases
keywords: Docking pose filtering; Epigenetic targets; Machine learning; Molecular similarity; Rescoring methods; Virtual screening