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Select item 102689591.

Fragment Merging Using a Graph Database Samples Different Catalogue Space than Similarity Search

Stephanie Wills, Ruben Sanchez-Garcia, Tim Dudgeon, Stephen D. Roughley, Andy Merritt, Roderick E. Hubbard, James Davidson, Frank von Delft, Charlotte M. Deane

J Chem Inf Model. 2023 Jun 12; 63(11): 3423–3437. Published online 2023 May 25. doi: 10.1021/acs.jcim.3c00276

PMCID:: PMC10268959

Article PDF–7.8M

Select item 110632412.

Fragment-based drug discovery for disorders of the central nervous system: designing better drugs piece by piece

Bill W. G. L. Chan, Nicholas B. Lynch, Wendy Tran, Jack M. Joyce, G. Paul Savage, Wim Meutermans, Andrew P. Montgomery, Michael Kassiou

Front Chem. 2024; 12: 1379518. Published online 2024 Apr 18. doi: 10.3389/fchem.2024.1379518

PMCID:: PMC11063241

Article PDF–2.0M

Select item 64664783.

Fragment Hits: What do They Look Like and How do They Bind?

Fabrizio Giordanetto, Chentian Jin, Lindsay Willmore, Miklos Feher, David E. Shaw

J Med Chem. 2019 Apr 11; 62(7): 3381–3394. Published online 2019 Mar 15. doi: 10.1021/acs.jmedchem.8b01855

PMCID:: PMC6466478

Article PDF–9.1M

Select item 80463794.

Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking

Marion Schuller, Galen J. Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D. Young, Luan Carvalho Martins, Dominique H. Smith, Ursula Schulze-Gahmen, Tristan W. Owens, Ishan Deshpande, Gregory E. Merz, Aye C. Thwin, Justin T. Biel, Jessica K. Peters, Michelle Moritz, Nadia Herrera, Huong T. Kratochvil, QCRG Structural Biology Consortium, Anthony Aimon, James M. Bennett, Jose Brandao Neto, Aina E. Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P. Ferla, Martin R. Fuchs, Tyler J. Gorrie-Stone, James M. Holton, Michael G. Johnson, Tobias Krojer, George Meigs, Ailsa J. Powell, Johannes Gregor Matthias Rack, Victor L. Rangel, Silvia Russi, Rachael E. Skyner, Clyde A. Smith, Alexei S. Soares, Jennifer L. Wierman, Kang Zhu, Peter O’Brien, Natalia Jura, Alan Ashworth, John J. Irwin, Michael C. Thompson, Jason E. Gestwicki, Frank von Delft, Brian K. Shoichet, James S. Fraser, Ivan Ahel

Sci Adv. 2021 Apr; 7(16): eabf8711. Published online 2021 Apr 14. doi: 10.1126/sciadv.abf8711

PMCID:: PMC8046379

Article PDF–2.9M

Select item 76871075.

Fragments as Novel Starting Points for tRNA‐Guanine Transglycosylase Inhibitors Found by Alternative Screening Strategies

Dr. Engi Hassaan, Dr. Per‐Olof Eriksson, Dr. Stefan Geschwindner, Prof. Dr. Andreas Heine, Prof. Dr. Gerhard Klebe

ChemMedChem. 2020 Feb 5; 15(3): 324–337. Published online 2020 Jan 29. doi: 10.1002/cmdc.201900604

PMCID:: PMC7687107

Article PDF–927K

Select item 106819976.

Fragment-sequencing unveils local tissue microenvironments at single-cell resolution

Kristina Handler, Karsten Bach, Costanza Borrelli, Salvatore Piscuoglio, Xenia Ficht, Ilhan E. Acar, Andreas E. Moor

Nat Commun. 2023; 14: 7775. Published online 2023 Nov 27. doi: 10.1038/s41467-023-43005-8

PMCID:: PMC10681997

Article PDF–7.0M

Select item 74256407.

Effects of variation in forest fragment habitat on black howler monkey demography in the unprotected landscape around Palenque National Park, Mexico

Keren Klass, Sarie Van Belle, Alvaro Campos-Villanueva, Fernando Mercado Malabet, Alejandro Estrada

PeerJ. 2020; 8: e9694. Published online 2020 Aug 10. doi: 10.7717/peerj.9694

PMCID:: PMC7425640

Article PDF–23M

Select item 70032998.

FSGS-Causing INF2 Mutation Impairs Cleaved INF2 N-Fragment Functions in Podocytes

Balajikarthick Subramanian, Justin Chun, Chandra Perez-Gill, Paul Yan, Isaac E. Stillman, Henry N. Higgs, Seth L. Alper, Johannes S. Schlöndorff, Martin R. Pollak

J Am Soc Nephrol. 2020 Feb; 31(2): 374–391. Published online 2020 Jan 10. doi: 10.1681/ASN.2019050443

PMCID:: PMC7003299

Article

Select item 109666409.

Enhanced Calculation of Property Distributions in Chemical Fragment Spaces

Justin Lübbers, Uta Lessel, Matthias Rarey

J Chem Inf Model. 2024 Mar 25; 64(6): 2008–2020. Published online 2024 Mar 11. doi: 10.1021/acs.jcim.4c00147

PMCID:: PMC10966640

Article PDF–3.6M

Select item 974996110.

Fragment optimization and elaboration strategies – the discovery of two lead series of PRMT5/MTA inhibitors from five fragment hits

Christopher R. Smith, Svitlana Kulyk, Misbha Ud Din Ahmad, Valentina Arkhipova, James G. Christensen, Robin J. Gunn, Anthony Ivetac, John M. Ketcham, Jon Kuehler, J. David Lawson, Nicole C. Thomas, Xiaolun Wang, Matthew A. Marx

RSC Med Chem. 2022 Dec 14; 13(12): 1549–1564. Published online 2022 Sep 27. doi: 10.1039/d2md00163b

PMCID:: PMC9749961

Article PDF–5.0M

Select item 824031111.

Complementing sequence-derived features with structural information extracted from fragment libraries for protein structure prediction

Siyuan Liu, Tong Wang, Qijiang Xu, Bin Shao, Jian Yin, Tie-Yan Liu

BMC Bioinformatics. 2021; 22: 351. Published online 2021 Jun 28. doi: 10.1186/s12859-021-04258-6

PMCID:: PMC8240311

Article PDF–2.2M

Select item 1026226112.

Cosolvent simulations with fragment-bound proteins identify hotspots to direct lead growth

Pancham Lal Gupta, Heather A. Carlson

J Chem Theory Comput. Author manuscript; available in PMC 2023 Jun 13.

Published in final edited form as: J Chem Theory Comput. 2022 Jun 14; 18(6): 3829–3844. Published online 2022 May 9. doi: 10.1021/acs.jctc.1c01054

PMCID:: PMC10262261

Article PDF–1.2M

Select item 1041538613.

Study on evaluation method for driving fragment ability of explosives

Jiajie Zhou, Deren Kong, Fei Shang

Sci Rep. 2023; 13: 13025. Published online 2023 Aug 10. doi: 10.1038/s41598-023-40230-5

PMCID:: PMC10415386

Article PDF–2.8M

Select item 770916914.

Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking

Marion Schuller, Galen J. Correy, Stefan Gahbauer, Daren Fearon, Taiasean Wu, Roberto Efraín Díaz, Iris D. Young, Luan Carvalho Martins, Dominique H. Smith, Ursula Schulze-Gahmen, Tristan W. Owens, Ishan Deshpande, Gregory E. Merz, Aye C. Thwin, Justin T. Biel, Jessica K. Peters, Michelle Moritz, Nadia Herrera, Huong T. Kratochvil, QCRG Structural Biology Consortium, Anthony Aimon, James M. Bennett, Jose Brandao Neto, Aina E. Cohen, Alexandre Dias, Alice Douangamath, Louise Dunnett, Oleg Fedorov, Matteo P. Ferla, Martin Fuchs, Tyler J. Gorrie-Stone, James M. Holton, Michael G. Johnson, Tobias Krojer, George Meigs, Ailsa J. Powell, Johannes Gregor Matthias Rack, Victor L Rangel, Silvia Russi, Rachael E. Skyner, Clyde A. Smith, Alexei S. Soares, Jennifer L. Wierman, Kang Zhu, Natalia Jura, Alan Ashworth, John Irwin, Michael C. Thompson, Jason E. Gestwicki, Frank von Delft, Brian K. Shoichet, James S. Fraser, Ivan Ahel

Version 1. bioRxiv. Preprint. 2020 Nov 24. doi: 10.1101/2020.11.24.393405