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1.
Scaffold-Based Analytics: Enabling Hit-to-Lead Decisions by Visualizing Chemical Series Linked across Large Datasets.
J Chem Inf Model
; 59(11): 4880-4892, 2019 11 25.
Artículo
en Inglés
| MEDLINE | ID: mdl-31532656
2.
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: II. Case studies and applications.
J Comput Aided Mol Des
; 23(11): 785-97, 2009 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-19548090
3.
Identification of family-specific residue packing motifs and their use for structure-based protein function prediction: I. Method development.
J Comput Aided Mol Des
; 23(11): 773-84, 2009 Nov.
Artículo
en Inglés
| MEDLINE | ID: mdl-19543979
4.
Identification via a Parallel Hit Progression Strategy of Improved Small Molecule Inhibitors of the Malaria Purine Uptake Transporter that Inhibit Plasmodium falciparum Parasite Proliferation.
ACS Infect Dis
; 5(10): 1738-1753, 2019 10 11.
Artículo
en Inglés
| MEDLINE | ID: mdl-31373203
5.
Discovery and Lead-Optimization of 4,5-Dihydropyrazoles as Mono-Kinase Selective, Orally Bioavailable and Efficacious Inhibitors of Receptor Interacting Protein 1 (RIP1) Kinase.
J Med Chem
; 62(10): 5096-5110, 2019 05 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-31013427
6.
A self-organizing algorithm for molecular alignment and pharmacophore development.
J Comput Chem
; 29(6): 965-82, 2008 Apr 30.
Artículo
en Inglés
| MEDLINE | ID: mdl-17999384
7.
Discovery and electrophysiological characterization of SKF-32802: A novel hERG agonist found through a large-scale structural similarity search.
Eur J Pharmacol
; 818: 306-327, 2018 Jan 05.
Artículo
en Inglés
| MEDLINE | ID: mdl-29050968
8.
Discovery of a First-in-Class Receptor Interacting Protein 1 (RIP1) Kinase Specific Clinical Candidate (GSK2982772) for the Treatment of Inflammatory Diseases.
J Med Chem
; 60(4): 1247-1261, 2017 02 23.
Artículo
en Inglés
| MEDLINE | ID: mdl-28151659
9.
Structure-based function inference using protein family-specific fingerprints.
Protein Sci
; 15(6): 1537-43, 2006 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-16731985
10.
DNA-Encoded Library Screening Identifies Benzo[b][1,4]oxazepin-4-ones as Highly Potent and Monoselective Receptor Interacting Protein 1 Kinase Inhibitors.
J Med Chem
; 59(5): 2163-78, 2016 Mar 10.
Artículo
en Inglés
| MEDLINE | ID: mdl-26854747
11.
Comparing graph representations of protein structure for mining family-specific residue-based packing motifs.
J Comput Biol
; 12(6): 657-71, 2005.
Artículo
en Inglés
| MEDLINE | ID: mdl-16108709
12.
Mining Natural-Products Screening Data for Target-Class Chemical Motifs.
J Biomol Screen
; 19(5): 749-57, 2014 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-24518065
13.
Discovery of Small Molecule RIP1 Kinase Inhibitors for the Treatment of Pathologies Associated with Necroptosis.
ACS Med Chem Lett
; 4(12): 1238-43, 2013 Dec 12.
Artículo
en Inglés
| MEDLINE | ID: mdl-24900635
14.
Perspectives on the discovery of small-molecule modulators for epigenetic processes.
J Biomol Screen
; 17(5): 555-71, 2012 Jun.
Artículo
en Inglés
| MEDLINE | ID: mdl-22392809
15.
Stochastic Proximity Embedding: Methods and Applications.
Mol Inform
; 29(11): 758-70, 2010 Nov 15.
Artículo
en Inglés
| MEDLINE | ID: mdl-27464266
16.
Functional neighbors: inferring relationships between nonhomologous protein families using family-specific packing motifs.
IEEE Trans Inf Technol Biomed
; 14(5): 1137-43, 2010 Sep.
Artículo
en Inglés
| MEDLINE | ID: mdl-20570776
17.
Radial clustergrams: visualizing the aggregate properties of hierarchical clusters.
J Chem Inf Model
; 47(1): 69-75, 2007.
Artículo
en Inglés
| MEDLINE | ID: mdl-17238250
18.
Recent advances in chemoinformatics.
J Chem Inf Model
; 47(4): 1279-93, 2007.
Artículo
en Inglés
| MEDLINE | ID: mdl-17511441
19.
On the effects of permuted input on conformational sampling of drug-like molecules: an evaluation of stochastic proximity embedding.
Chem Biol Drug Des
; 70(2): 123-33, 2007 Aug.
Artículo
en Inglés
| MEDLINE | ID: mdl-17683373
20.
Distance-based identification of structure motifs in proteins using constrained frequent subgraph mining.
Comput Syst Bioinformatics Conf
; : 227-38, 2006.
Artículo
en Inglés
| MEDLINE | ID: mdl-17369641
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