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2019 2
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Page 1
Insights from Fragment Hit Binding Assays by Molecular Simulations.
Ferruz N, Harvey MJ, Mestres J, De Fabritiis G. Ferruz N, et al. J Chem Inf Model. 2015 Oct 26;55(10):2200-5. doi: 10.1021/acs.jcim.5b00453. Epub 2015 Sep 30. J Chem Inf Model. 2015. PMID: 26376295
Novel bioactive molecules can be rationally designed by growing and linking small fragments. Because fragments are fast and promiscuous, it is common to have contradictory hit results between different experimental screening techniques. Here, we simultaneousl …
Novel bioactive molecules can be rationally designed by growing and linking small fragments. Because fragments are fast and pr …
Identification and design of novel small molecule inhibitors against MERS-CoV papain-like protease via high-throughput screening and molecular modeling.
Lee H, Ren J, Pesavento RP, Ojeda I, Rice AJ, Lv H, Kwon Y, Johnson ME. Lee H, et al. Bioorg Med Chem. 2019 May 15;27(10):1981-1989. doi: 10.1016/j.bmc.2019.03.050. Epub 2019 Mar 26. Bioorg Med Chem. 2019. PMID: 30940566 Free PMC article.
To improve upon the inhibitory activity of the best hit compounds, a small fragment library consisting of 352 fragments was screened in the presence of each hit compound, resulting in one fragment that enhanced the IC(50) value of the best hi
To improve upon the inhibitory activity of the best hit compounds, a small fragment library consisting of 352 fragments
In silico optimization of a fragment-based hit yields biologically active, high-efficiency inhibitors for glutamate racemase.
Whalen KL, Chau AC, Spies MA. Whalen KL, et al. ChemMedChem. 2013 Oct;8(10):1681-9. doi: 10.1002/cmdc.201300271. Epub 2013 Aug 8. ChemMedChem. 2013. PMID: 23929705 Free PMC article.
Lead derivatives show two- to fourfold increased antimicrobial potency over the parent scaffold. In addition, specificity toward B. subtilis over E. coli and S. aureus depends on the substituent added to the parent scaffold. Finally, insight was gained into the capa …
Lead derivatives show two- to fourfold increased antimicrobial potency over the parent scaffold. In addition, specificity toward B. subtilis …
The discovery of quinoline-3-carboxamides as hematopoietic prostaglandin D synthase (H-PGDS) inhibitors.
Deaton DN, Do Y, Holt J, Jeune MR, Kramer HF, Larkin AL, Orband-Miller LA, Peckham GE, Poole C, Price DJ, Schaller LT, Shen Y, Shewchuk LM, Stewart EL, Stuart JD, Thomson SA, Ward P, Wilson JW, Xu T, Guss JH, Musetti C, Rendina AR, Affleck K, Anders D, Hancock AP, Hobbs H, Hodgson ST, Hutchinson J, Leveridge MV, Nicholls H, Smith IED, Somers DO, Sneddon HF, Uddin S, Cleasby A, Mortenson PN, Richardson C, Saxty G. Deaton DN, et al. Bioorg Med Chem. 2019 Apr 15;27(8):1456-1478. doi: 10.1016/j.bmc.2019.02.017. Epub 2019 Feb 11. Bioorg Med Chem. 2019. PMID: 30858025
With the goal of discovering more selective anti-inflammatory drugs, than COX inhibitors, to attenuate prostaglandin signaling, a fragment-based screen of hematopoietic prostaglandin D synthase was performed. The 76 crystallographic hits were sorted into similar groups, wi …
With the goal of discovering more selective anti-inflammatory drugs, than COX inhibitors, to attenuate prostaglandin signaling, a fragmen
Design, synthesis, and biological evaluation of new B-Raf(V600E) kinase inhibitors.
Wang PF, Zhang YJ, Wang D, Hu HM, Wang ZC, Xu C, Qiu HY, Zhu HL. Wang PF, et al. Bioorg Med Chem. 2018 May 15;26(9):2372-2380. doi: 10.1016/j.bmc.2018.03.038. Epub 2018 Mar 26. Bioorg Med Chem. 2018. PMID: 29602674
Based on the current knowledge, these ligands were fragmented and recombined to provide new interesting insights. Afterwards, a series of derivatives has been synthesized after the validation of hit compound. In addition, in vitro assays were carried o …
Based on the current knowledge, these ligands were fragmented and recombined to provide new interesting insights. Afterwards, …