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1.
FMODB: The World's First Database of Quantum Mechanical Calculations for Biomacromolecules Based on the Fragment Molecular Orbital Method.
J Chem Inf Model;
61(2): 777-794, 2021 02 22.
Artículo
en Inglés
| MEDLINE | ID: mdl-33511845
2.
An isoform-selective inhibitor of tropomyosin receptor kinase A behaves as molecular glue.
Bioorg Med Chem Lett;
30(1): 126775, 2020 01 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-31699609
3.
The juxtamembrane region of TrkA kinase is critical for inhibitor selectivity.
Bioorg Med Chem Lett;
27(5): 1233-1236, 2017 03 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-28159414
4.
Synthesis and optimization of novel α-phenylglycinamides as selective TRPM8 antagonists.
Bioorg Med Chem;
25(2): 727-742, 2017 01 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-27964995
5.
Design, synthesis, and structure-activity relationship (SAR) of N-[7-(4-hydroxyphenoxy)-6-methylindan-4-yl]malonamic acids as thyroid hormone receptor ß (TRß) selective agonists.
Bioorg Med Chem;
21(3): 592-607, 2013 Feb 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-23276448
6.
Discovery of novel indane derivatives as liver-selective thyroid hormone receptor ß (TRß) agonists for the treatment of dyslipidemia.
Bioorg Med Chem;
20(11): 3622-34, 2012 Jun 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-22542282
7.
Structure-activity relationship studies of 4-benzyl-1H-pyrazol-3-yl ß-d-glucopyranoside derivatives as potent and selective sodium glucose co-transporter 1 (SGLT1) inhibitors with therapeutic activity on postprandial hyperglycemia.
Bioorg Med Chem;
20(22): 6598-612, 2012 Nov 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-23062824
8.
Evaluating the correlation of binding affinities between isothermal titration calorimetry and fragment molecular orbital method of estrogen receptor beta with diarylpropionitrile (DPN) or DPN derivatives.
J Steroid Biochem Mol Biol;
222: 106152, 2022 09.
Artículo
en Inglés
| MEDLINE | ID: mdl-35810932
9.
Importance of CH/π hydrogen bonds in recognition of the core motif in proline-recognition domains: an ab initio fragment molecular orbital study.
J Comput Chem;
32(13): 2774-82, 2011 Oct.
Artículo
en Inglés
| MEDLINE | ID: mdl-21710635
10.
CH/π hydrogen bonds play a role in ligand recognition and equilibrium between active and inactive states of the ß2 adrenergic receptor: an ab initio fragment molecular orbital (FMO) study.
Bioorg Med Chem;
19(17): 5231-7, 2011 Sep 01.
Artículo
en Inglés
| MEDLINE | ID: mdl-21820903
11.
CH/pi hydrogen bonds determine the selectivity of the Src homology 2 domain to tyrosine phosphotyrosyl peptides: an ab initio fragment molecular orbital study.
J Comput Chem;
29(16): 2656-66, 2008 Dec.
Artículo
en Inglés
| MEDLINE | ID: mdl-18484636
12.
Orally active factor Xa inhibitors: investigation of a novel series of 3-amidinophenylsulfonamide derivatives using an amidoxime prodrug strategy.
Bioorg Med Chem Lett;
18(16): 4682-7, 2008 Aug 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-18667303
13.
The importance of CH/pi hydrogen bonds in rational drug design: An ab initio fragment molecular orbital study to leukocyte-specific protein tyrosine (LCK) kinase.
Bioorg Med Chem;
16(24): 10311-8, 2008 Dec 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-18977146
14.
Novel pyrazolo[1,5-a]pyrimidines as c-Src kinase inhibitors that reduce IKr channel blockade.
Bioorg Med Chem;
16(2): 909-21, 2008 Jan 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-17997320
15.
Application of the fragment molecular orbital method analysis to fragment-based drug discovery of BET (bromodomain and extra-terminal proteins) inhibitors.
J Mol Graph Model;
74: 73-82, 2017 06.
Artículo
en Inglés
| MEDLINE | ID: mdl-28365532
16.
The role of CH/π interactions in the high affinity binding of streptavidin and biotin.
J Mol Graph Model;
75: 117-124, 2017 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-28551501
17.
Photoaffinity Labeling of the Human A2A Adenosine Receptor and Cross-link Position Analysis by Mass Spectrometry.
ACS Med Chem Lett;
8(6): 660-665, 2017 Jun 08.
Artículo
en Inglés
| MEDLINE | ID: mdl-28626529
18.
Ab initio studies on the structure of and atomic interactions in cellulose III(I) crystals.
Carbohydr Res;
417: 72-7, 2015 Nov 19.
Artículo
en Inglés
| MEDLINE | ID: mdl-26432610
19.
Synthesis and c-Src inhibitory activity of imidazo[1,5-a]pyrazine derivatives as an agent for treatment of acute ischemic stroke.
Bioorg Med Chem;
15(2): 868-85, 2007 Jan 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-17095233
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