MEDIATE-Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions
文献类型：期刊论文
| 作者 | Vistoli, Giulio1; Manelfi, Candida2; Talarico, Carmine2; Fava, Anna2; Warshel, Arieh3; Tetko, Igor V.4,16; Apostolov, Rossen5; Ye, Yang6 ; Latini, Chiara7; Ficarelli, Federico7
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| 刊名 | EXPERT OPINION ON DRUG DISCOVERY
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| 出版日期 | 2023-07-09 |
| 页码 | 13 |
| 关键词 | Collaborative computing virtual screening docking simulations drug repurposing SARS-CoV-2 artificial intelligence |
| ISSN号 | 1746-0441 |
| DOI | 10.1080/17460441.2023.2221025 |
| 通讯作者 | Beccari, Andrea R.(Andrea.Beccari@dompe.com) |
| 英文摘要 | IntroductionCollaborative computing has attracted great interest in the possibility of joining the efforts of researchers worldwide. Its relevance has further increased during the pandemic crisis since it allows for the strengthening of scientific collaborations while avoiding physical interactions. Thus, the E4C consortium presents the MEDIATE initiative which invited researchers to contribute via their virtual screening simulations that will be combined with AI-based consensus approaches to provide robust and method-independent predictions. The best compounds will be tested, and the biological results will be shared with the scientific community.Areas coveredIn this paper, the MEDIATE initiative is described. This shares compounds' libraries and protein structures prepared to perform standardized virtual screenings. Preliminary analyses are also reported which provide encouraging results emphasizing the MEDIATE initiative's capacity to identify active compounds.Expert opinionStructure-based virtual screening is well-suited for collaborative projects provided that the participating researchers work on the same input file. Until now, such a strategy was rarely pursued and most initiatives in the field were organized as challenges. The MEDIATE platform is focused on SARS-CoV-2 targets but can be seen as a prototype which can be utilized to perform collaborative virtual screening campaigns in any therapeutic field by sharing the appropriate input files. |
| WOS关键词 | DRUG DISCOVERY ; PREDICTION |
| 资助项目 | EU[101003551] |
| WOS研究方向 | Pharmacology & Pharmacy |
| 语种 | 英语 |
| WOS记录号 | WOS:001026801600001 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/306460]  |
| 专题 | 中国科学院上海药物研究所 |
| 通讯作者 | Beccari, Andrea R. |
| 作者单位 | 1.Univ Milan, Dipartimento Sci Farmaceut, Milan, Italy 2.Dompe Farmaceut SpA, EXSCALATE, Naples, Italy 3.Univ Southern Calif, Dept Chem, Los Angeles, CA USA 4.BIGCHEM GmbH, Valerystr, Germany 5.KTH Royal Inst Technol, PDC Ctr High Performance Comp, Stockholm, Sweden 6.Chinese Acad Sci, Shanghai Inst Mat Med, Nat Prod Chem Res Ctr, Shanghai, Peoples R China 7.CINECA, High Performance Comp Dept, Bologna, Italy 8.DEIB Politecn Milano, Milan, Italy 9.SAS Inst Srl, Rome, Italy 10.SAS Inst Srl, Milan, Italy |
| 推荐引用方式 GB/T 7714 | Vistoli, Giulio,Manelfi, Candida,Talarico, Carmine,et al. MEDIATE-Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions[J]. EXPERT OPINION ON DRUG DISCOVERY,2023:13. |
| APA | Vistoli, Giulio.,Manelfi, Candida.,Talarico, Carmine.,Fava, Anna.,Warshel, Arieh.,...&Beccari, Andrea R..(2023).MEDIATE-Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions.EXPERT OPINION ON DRUG DISCOVERY,13. |
| MLA | Vistoli, Giulio,et al."MEDIATE-Molecular DockIng at homE: Turning collaborative simulations into therapeutic solutions".EXPERT OPINION ON DRUG DISCOVERY (2023):13. |
入库方式： OAI收割
来源：上海药物研究所
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