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Pros and cons of virtual screening based on public "Big Data": In silico mining for new bromodomain inhibitors.

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第一作者： Iuri,Casciuc

第一单位： Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, 4, Blaise Pascal str, 67081, Strasbourg, France.

作者： Iuri,Casciuc ^[1] ; Dragos,Horvath ^[1] ; Anastasiia,Gryniukova ^[2] ; Kateryna A,Tolmachova ^[3] ; Oleksandr V,Vasylchenko ^[4] ; Petro,Borysko ^[2] ; Yurii S,Moroz ^[5] ; Jürgen,Bajorath ^[6] ; Alexandre,Varnek ^[7]

作者单位： Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, 4, Blaise Pascal str, 67081, Strasbourg, France. ^[1] Bienta/Enamine Ltd, Chervonotkatska Street 78, Kyiv, 02094, Ukraine. ^[2] Enamine Ltd, Chervonotkatska Street 78, Kyiv, 02094, Ukraine; Institute of Bioorganic Chemistry & Petrochemistry, NAS of Ukraine, Murmanska Street 1, Kyiv, 02660, Ukraine. ^[3] Enamine Ltd, Chervonotkatska Street 78, Kyiv, 02094, Ukraine. ^[4] National Taras Shevchenko University of Kyiv, Volodymyrska Street 60, Kyiv, 01601, Ukraine; Chemspace, ilukstes iela 38-5, Riga, LV, 1082, Latvia. Electronic address: http://www.chem-space.com. ^[5] B-IT, Limes, Unit Chem. Biol. & Med. Chem, University of Bonn, Germany. ^[6] Laboratory of Chemoinformatics, Faculty of Chemistry, University of Strasbourg, 4, Blaise Pascal str, 67081, Strasbourg, France. Electronic address: varnek@unistra.fr. ^[7]

关键词 Bromodomain BRD4 binders Classification models Docking Generative topographic mapping Ligand-based pharmacophores Virtual screening