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10.1016/j.drudis.2020.06.023 http://scihub22266oqcxt.onion/10.1016/j.drudis.2020.06.023 32592867!7314695!32592867     free     free     free Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534 Deprecated: Implicit conversion from float 211.6 to int loses precision in C:\Inetpub\vhosts\kidney.de\httpdocs\pget.php on line 534       Drug+Discov+Today 2020 ; 25 (9): 1693-1701 Nephropedia Template TP {{tp|p=32592867|t=2020. The rise of molecular simulations in fragment-based drug design (FBDD): an overview |pdf=|usr=}}{{32592867}} gab.com Text The rise of molecular simulations in fragment-based drug design (FBDD): an overview JO: Drug Discov Today http://www.kidney.de/pget.php?&tw=1&pmid=32592867 #FOAvip Fragment-based drug discovery (FBDD) is an innovative approach, progressively more applied in the academic and industrial context, to enhance hit identification for previously considered undruggable biological targets. In particular, FBDD discovers low-molecular-weight (LMW) ligands (<300Da) able to bind to therapeutically relevant macromolecules in an affinity range from the micromolar (muM) to millimolar (mM). X-ray crystallography (XRC) and nuclear magnetic resonance (NMR) spectroscopy are commonly the methods of choice to obtain 3D information about the bound ligand-protein complex, but this can occasionally be problematic, mainly for early, low-affinity fragments. The recent development of computational fragment-based approaches provides a further strategy for improving the identification of fragment hits. In this review, we summarize the state of the art of molecular dynamics simulations approaches used in FBDD, and discuss limitations and future perspectives for these approaches. Twit Text FOAVip The rise of molecular simulations in fragment-based drug design (FBDD): an overview ????Drug Discov Today http://www.kidney.de/pget.php?&tw=1&pmid=32592867 #FOAvip Twit Text # Free Paper on # # # # # LINK http://www.kidney.de/pget.php?&tw=1&pmid=32592867 #FOAvip English Wikipedia <ref>{{Cite pmid|32592867}}</ref> The rise of molecular simulations in fragment-based drug design (FBDD): an overview #MMPMID32592867 Bissaro M; Sturlese M; Moro S Drug Discov Today 2020[Sep]; 25 (9): 1693-1701 PMID32592867show ga Fragment-based drug discovery (FBDD) is an innovative approach, progressively more applied in the academic and industrial context, to enhance hit identification for previously considered undruggable biological targets. In particular, FBDD discovers low-molecular-weight (LMW) ligands (<300Da) able to bind to therapeutically relevant macromolecules in an affinity range from the micromolar (muM) to millimolar (mM). X-ray crystallography (XRC) and nuclear magnetic resonance (NMR) spectroscopy are commonly the methods of choice to obtain 3D information about the bound ligand-protein complex, but this can occasionally be problematic, mainly for early, low-affinity fragments. The recent development of computational fragment-based approaches provides a further strategy for improving the identification of fragment hits. In this review, we summarize the state of the art of molecular dynamics simulations approaches used in FBDD, and discuss limitations and future perspectives for these approaches. |*Drug Design[MESH] |*Molecular Dynamics Simulation[MESH] |Binding Sites[MESH]The rise of molecular simulations in fragment-based drug design (FBDD)(epmc).pdf DeepDyve Pubget Overpricing