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| 001 | 613805 | ||
| 005 | 20250625151722.0 | ||
| 024 | 7 | _ | |2 doi |a 10.1021/acs.jmedchem.3c01134 |
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| 041 | _ | _ | |a English |
| 082 | _ | _ | |a 610 |
| 100 | 1 | _ | |0 P:(DE-H253)PIP1100083 |a Sweeney, Aaron |b 0 |
| 245 | _ | _ | |a ChemEM: Flexible Docking of Small Molecules in Cryo-EM Structures |
| 260 | _ | _ | |a Washington, DC |b ACS |c 2023 |
| 336 | 7 | _ | |2 DRIVER |a article |
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| 520 | _ | _ | |a Cryo-electron microscopy (cryo-EM), through resolution advancements, has become pivotal in structure-based drug discovery. However, most cryo-EM structures are solved at 3–4 Å resolution, posing challenges for small-molecule docking and structure-based virtual screening due to issues in the precise positioning of ligands and the surrounding side chains. We present ChemEM, a software package that employs cryo-EM data for the accurate docking of one or multiple ligands in a protein-binding site. Validated against a highly curated benchmark of high- and medium-resolution cryo-EM structures and the corresponding high-resolution controls, ChemEM displayed impressive performance, accurately placing ligands in all but one case, often surpassing cryo-EM PDB-deposited solutions. Even without including the cryo-EM density, the ChemEM scoring function outperformed the well-established AutoDock Vina score. Using ChemEM, we illustrate that valuable information can be extracted from maps at medium resolution and underline the utility of cryo-EM structures for drug discovery. |
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| 542 | _ | _ | |2 Crossref |i 2023-12-29 |u https://creativecommons.org/licenses/by-nc-nd/4.0/ |
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| 700 | 1 | _ | |0 P:(DE-H253)PIP1098630 |a Mulvaney, Thomas |b 1 |
| 700 | 1 | _ | |0 P:(DE-H253)PIP1100756 |a Maiorca, Mauro |b 2 |
| 700 | 1 | _ | |0 P:(DE-H253)PIP1094132 |a Topf, Maya |b 3 |e Corresponding author |
| 773 | 1 | 8 | |2 Crossref |3 journal-article |a 10.1021/acs.jmedchem.3c01134 |b American Chemical Society (ACS) |d 2023-12-29 |n 1 |p 199-212 |t Journal of Medicinal Chemistry |v 67 |x 0022-2623 |y 2023 |
| 773 | _ | _ | |0 PERI:(DE-600)1491411-6 |a 10.1021/acs.jmedchem.3c01134 |g Vol. 67, no. 1, p. 199 - 212 |n 1 |p 199-212 |t Journal of medicinal chemistry |v 67 |x 0022-2623 |y 2023 |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/613805/files/sweeney-et-al-2023-chemem-flexible-docking-of-small-molecules-in-cryo-em-structures.pdf |y OpenAccess |
| 856 | 4 | _ | |u https://bib-pubdb1.desy.de/record/613805/files/sweeney-et-al-2023-chemem-flexible-docking-of-small-molecules-in-cryo-em-structures.pdf?subformat=pdfa |x pdfa |y OpenAccess |
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