Online structure-based screening of purchasable approved drugs and natural compounds: retrospective examples of drug repositioning on cancer targets
暂无分享,去创建一个
Pierre Tufféry | Julien Rey | Bruno O. Villoutreix | Maria A. Miteva | Aram Gyulkhandanyan | Nathalie Lagarde | P. Tufféry | B. Villoutreix | M. Miteva | Nathalie Lagarde | Julien Rey | A. Gyulkhandanyan
[1] Thomas Sander,et al. DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis , 2015, J. Chem. Inf. Model..
[2] Tudor I. Oprea,et al. DrugCentral: online drug compendium , 2016, Nucleic Acids Res..
[3] Dik-Lung Ma,et al. Drug repositioning by structure-based virtual screening. , 2013, Chemical Society reviews.
[4] Andrew P. Turnbull,et al. Crystal Structures of Three Classes of Non-Steroidal Anti-Inflammatory Drugs in Complex with Aldo-Keto Reductase 1C3 , 2012, PloS one.
[5] Conrad C. Huang,et al. UCSF Chimera—A visualization system for exploratory research and analysis , 2004, J. Comput. Chem..
[6] Hadley Wickham,et al. ggplot2 - Elegant Graphics for Data Analysis (2nd Edition) , 2017 .
[7] Rosane Minghim,et al. InteractiVenn: a web-based tool for the analysis of sets through Venn diagrams , 2015, BMC Bioinformatics.
[8] Lionel Colliandre,et al. e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design , 2012, Bioinform..
[9] Steven J. M. Jones,et al. Drug repositioning for personalized medicine , 2012, Genome Medicine.
[10] L. Hutchinson,et al. High drug attrition rates—where are we going wrong? , 2011, Nature Reviews Clinical Oncology.
[11] Ruben Abagyan,et al. Recipes for the Selection of Experimental Protein Conformations for Virtual Screening , 2010, J. Chem. Inf. Model..
[12] K. Śmietana,et al. Trends in clinical success rates , 2016, Nature Reviews Drug Discovery.
[13] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..
[14] P. Fischer,et al. Protein structures in virtual screening: a case study with CDK2. , 2006, Journal of medicinal chemistry.
[15] Matthieu Montes,et al. Multiple Structures for Virtual Ligand Screening: Defining Binding Site Properties-Based Criteria to Optimize the Selection of the Query , 2013, J. Chem. Inf. Model..
[16] David S. Goodsell,et al. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility , 2009, J. Comput. Chem..
[17] Xiaomin Luo,et al. TarFisDock: a web server for identifying drug targets with docking approach , 2006, Nucleic Acids Res..
[18] R. Prichard,et al. Interaction of mebendazole with tubulin from body wall muscle, intestine, and reproductive system of Ascaris suum. , 1994, The Journal of parasitology.
[19] David Jou,et al. Drug design targeting protein-protein interactions (PPIs) using multiple ligand simultaneous docking (MLSD) and drug repositioning: discovery of raloxifene and bazedoxifene as novel inhibitors of IL-6/GP130 interface. , 2014, Journal of medicinal chemistry.
[20] T. Ashburn,et al. Drug repositioning: identifying and developing new uses for existing drugs , 2004, Nature Reviews Drug Discovery.
[21] B. Shoichet,et al. Information decay in molecular docking screens against holo, apo, and modeled conformations of enzymes. , 2003, Journal of medicinal chemistry.
[22] G. Maggiora,et al. Molecular similarity in medicinal chemistry. , 2014, Journal of medicinal chemistry.
[23] John J. Irwin,et al. ZINC 15 – Ligand Discovery for Everyone , 2015, J. Chem. Inf. Model..
[24] B. Barlogie,et al. Antitumor activity of thalidomide in refractory multiple myeloma. , 1999, The New England journal of medicine.
[25] Saskia Preissner,et al. SuperDRUG2: a one stop resource for approved/marketed drugs , 2017, Nucleic Acids Res..
[26] John P. Overington,et al. ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..
[27] N. Vargesson. Thalidomide‐induced teratogenesis: History and mechanisms , 2015, Birth defects research. Part C, Embryo today : reviews.
[28] A. Olğaç,et al. The potential role of in silico approaches to identify novel bioactive molecules from natural resources. , 2017, Future medicinal chemistry.
[29] A. Bender,et al. In silico target fishing: Predicting biological targets from chemical structure , 2006 .
[30] Jonathan W. Essex,et al. Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments , 2010, J. Chem. Inf. Model..
[31] Arthur J. Olson,et al. AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading , 2009, J. Comput. Chem..
[32] Su-Jane Wang,et al. Inhibition of glutamate release by fluspirilene in cerebrocortical nerve terminals (synaptosomes) , 2002, Synapse.
[33] Ann Cranney,et al. Benefit-Risk Assessment of Raloxifene in Postmenopausal Osteoporosis , 2005, Drug safety.
[34] R. Harrison,et al. Phase II and phase III failures: 2013–2015 , 2016, Nature Reviews Drug Discovery.
[35] John Buckingham,et al. Dictionary of natural products , 2014 .
[36] David S. Wishart,et al. DrugBank 5.0: a major update to the DrugBank database for 2018 , 2017, Nucleic Acids Res..
[37] M. Wong,et al. In Silico Identification and In Vitro and In Vivo Validation of Anti-Psychotic Drug Fluspirilene as a Potential CDK2 Inhibitor and a Candidate Anti-Cancer Drug , 2015, PloS one.
[38] Jennifer R. Grandis,et al. Targeting the IL-6/JAK/STAT3 signalling axis in cancer , 2018, Nature Reviews Clinical Oncology.
[39] Brian K. Shoichet,et al. Virtual screening of chemical libraries , 2004, Nature.
[40] Oakland J. Peters,et al. Predicting new indications for approved drugs using a proteochemometric method. , 2012, Journal of medicinal chemistry.
[41] J. Bajorath,et al. Quo vadis, virtual screening? A comprehensive survey of prospective applications. , 2010, Journal of medicinal chemistry.
[42] Lirong Chen,et al. Use of Natural Products as Chemical Library for Drug Discovery and Network Pharmacology , 2013, PloS one.
[43] C. Rudin,et al. Effective treatment of diverse medulloblastoma models with mebendazole and its impact on tumor angiogenesis. , 2015, Neuro-oncology.
[44] Agnieszka K. Witkiewicz,et al. The history and future of targeting cyclin-dependent kinases in cancer therapy , 2015, Nature Reviews Drug Discovery.
[45] Yongsheng Wang,et al. Sulindac, a non-steroidal anti-inflammatory drug, mediates breast cancer inhibition as an immune modulator , 2016, Scientific Reports.
[46] Tao Jiang,et al. ChemmineR: a compound mining framework for R , 2008, Bioinform..
[47] Olivier Sperandio,et al. FAF-Drugs3: a web server for compound property calculation and chemical library design , 2015, Nucleic Acids Res..
[48] Olivier Sperandio,et al. Sampling of conformational ensemble for virtual screening using molecular dynamics simulations and normal mode analysis. , 2015, Future medicinal chemistry.
[49] J. Vane,et al. Mechanism of action of anti-inflammatory drugs. , 1996, Scandinavian journal of rheumatology. Supplement.
[50] David Lagorce,et al. FAF‐Drugs4: free ADME‐tox filtering computations for chemical biology and early stages drug discovery , 2017, Bioinform..
[51] A D Dayan,et al. Albendazole, mebendazole and praziquantel. Review of non-clinical toxicity and pharmacokinetics. , 2003, Acta tropica.
[52] H. Bryant,et al. Mechanism of action and preclinical profile of raloxifene, a selective estrogen receptor modulation. , 2001, Reviews in endocrine & metabolic disorders.
[53] A. Keith Stewart,et al. How Thalidomide Works Against Cancer , 2014, Science.
[54] Heng Luo,et al. DPDR-CPI, a server that predicts Drug Positioning and Drug Repositioning via Chemical-Protein Interactome , 2016, Scientific Reports.
[55] Mitsutoshi Nakada,et al. Identification of antipsychotic drug fluspirilene as a potential anti-glioma stem cell drug , 2017, Oncotarget.
[56] Björn Krüger,et al. The holistic integration of virtual screening in drug discovery. , 2013, Drug discovery today.
[57] Kenneth C Anderson,et al. Thalidomide in multiple myeloma--clinical trials and aspects of drug metabolism and toxicity. , 2008, Expert opinion on drug metabolism & toxicology.
[58] Pierre Tufféry,et al. MTiOpenScreen: a web server for structure-based virtual screening , 2015, Nucleic Acids Res..
[59] Jack A Roth,et al. Mebendazole elicits a potent antitumor effect on human cancer cell lines both in vitro and in vivo. , 2002, Clinical cancer research : an official journal of the American Association for Cancer Research.
[60] Dan Yan,et al. Growth-suppressive activity of raloxifene on liver cancer cells by targeting IL-6/GP130 signaling , 2017, Oncotarget.
[61] Jürgen Bajorath,et al. Virtual screening methods that complement HTS. , 2004, Combinatorial chemistry & high throughput screening.
[62] D. Newman,et al. Natural Products as Sources of New Drugs from 1981 to 2014. , 2016, Journal of natural products.
[63] Douglas B Kell,et al. Analysing and Navigating Natural Products Space for Generating Small, Diverse, But Representative Chemical Libraries , 2018, Biotechnology journal.
[64] A. Harvey,et al. The re-emergence of natural products for drug discovery in the genomics era , 2015, Nature Reviews Drug Discovery.
[65] Jack A Roth,et al. The anthelmintic drug mebendazole induces mitotic arrest and apoptosis by depolymerizing tubulin in non-small cell lung cancer cells. , 2002, Molecular cancer therapeutics.
[66] Michael Nilges,et al. Comparative Evaluation of 3D Virtual Ligand Screening Methods: Impact of the Molecular Alignment on Enrichment , 2010, J. Chem. Inf. Model..
[67] P Hassel,et al. Experimental Comparison of Low Doses of 1.5 mg Fluspirilene and Bromazepam in Out-patients with Psychovegetative Disturbances , 1985, Pharmacopsychiatry.
[68] M. Mazzanti,et al. Drug-repositioning opportunities for cancer therapy: novel molecular targets for known compounds. , 2016, Drug discovery today.
[69] Jung-Hsin Lin,et al. idTarget: a web server for identifying protein targets of small chemical molecules with robust scoring functions and a divide-and-conquer docking approach , 2012, Nucleic Acids Res..
[70] J P Laclette,et al. Inhibition of tubulin polymerization by mebendazole. , 1980, Biochemical and biophysical research communications.
[71] Napoleone Ferrara,et al. VEGF and the quest for tumour angiogenesis factors , 2002, Nature Reviews Cancer.
[72] Gary L Gallia,et al. Antiparasitic mebendazole shows survival benefit in 2 preclinical models of glioblastoma multiforme. , 2011, Neuro-oncology.
[73] Yi Jin,et al. Inhibitors of type 5 17β-hydroxysteroid dehydrogenase (AKR1C3): Overview and structural insights , 2011, The Journal of Steroid Biochemistry and Molecular Biology.
[74] C J Niemegeers,et al. The pharmacology of penfluridol (R 16341) a new potent and orally long-acting neuroleptic drug. , 1970, European journal of pharmacology.
[75] Giovanni Mazzoni,et al. Mebendazole inhibits growth of human adrenocortical carcinoma cell lines implanted in nude mice , 2008, Cancer Chemotherapy and Pharmacology.
[76] Liang Ouyang,et al. Review of natural product databases , 2015, Cell proliferation.