Detalhe da pesquisa
1.
Transplant-insert-constrain-relax-assemble (TICRA): protein-ligand complex structure modeling and application to kinases.
J Chem Inf Model
; 51(1): 52-60, 2011 Jan 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-21117680
2.
The rational design of a novel potent analogue of the 5'-AMP-activated protein kinase inhibitor compound C with improved selectivity and cellular activity.
Bioorg Med Chem Lett
; 20(22): 6394-9, 2010 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-20932747
3.
Molecular dynamics simulations on discoidal HDL particles suggest a mechanism for rotation in the apo A-I belt model.
J Mol Biol
; 324(4): 703-21, 2002 Dec 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-12460572
4.
Double belt structure of discoidal high density lipoproteins: molecular basis for size heterogeneity.
J Mol Biol
; 343(5): 1293-311, 2004 Nov 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-15491614
5.
Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution.
J Mol Biol
; 320(3): 677-93, 2002 Jul 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-12096917
6.
Combination of a naive Bayes classifier with consensus scoring improves enrichment of high-throughput docking results.
J Med Chem
; 47(18): 4356-9, 2004 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-15317449
7.
Finding more needles in the haystack: A simple and efficient method for improving high-throughput docking results.
J Med Chem
; 47(11): 2743-9, 2004 May 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-15139752
8.
Enrichment of extremely noisy high-throughput screening data using a naïve Bayes classifier.
J Biomol Screen
; 9(1): 32-6, 2004 Feb.
Artigo
em Inglês
| MEDLINE | ID: mdl-15006146
9.
Small molecule chemokine mimetics suggest a molecular basis for the observation that CXCL10 and CXCL11 are allosteric ligands of CXCR3.
Br J Pharmacol
; 166(3): 912-23, 2012 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-21895630
10.
Computational approach to de novo discovery of fragment binding for novel protein states.
Methods Enzymol
; 493: 357-80, 2011.
Artigo
em Inglês
| MEDLINE | ID: mdl-21371598
11.
Machine learning algorithms for the prediction of hERG and CYP450 binding in drug development.
Expert Opin Drug Metab Toxicol
; 6(7): 821-33, 2010 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-20465523
12.
SU11248 (sunitinib) directly inhibits the activity of mammalian 5'-AMP-activated protein kinase (AMPK).
Cancer Biol Ther
; 10(1): 68-76, 2010 Jul 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-20495370
13.
Bayesian modeling in virtual high throughput screening.
Comb Chem High Throughput Screen
; 12(5): 469-83, 2009 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-19519326
14.
Technique for generating three-dimensional alignments of multiple ligands from one-dimensional alignments.
J Chem Inf Model
; 48(5): 1041-54, 2008 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-18412329
15.
Freely available software programs for drug discovery.
Curr Top Med Chem
; 12(18): 1945, 2012.
Artigo
em Inglês
| MEDLINE | ID: mdl-23110529
16.
Library fingerprints: a novel approach to the screening of virtual libraries.
J Chem Inf Model
; 47(4): 1354-65, 2007.
Artigo
em Inglês
| MEDLINE | ID: mdl-17595072
17.
Improved naïve Bayesian modeling of numerical data for absorption, distribution, metabolism and excretion (ADME) property prediction.
J Chem Inf Model
; 46(5): 1945-56, 2006.
Artigo
em Inglês
| MEDLINE | ID: mdl-16995725
18.
Comparative models for human apolipoprotein A-I bound to lipid in discoidal high-density lipoprotein particles.
Biochemistry
; 41(36): 10895-905, 2002 Sep 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-12206659
19.
Application of machine learning to improve the results of high-throughput docking against the HIV-1 protease.
J Chem Inf Comput Sci
; 44(6): 2216-24, 2004.
Artigo
em Inglês
| MEDLINE | ID: mdl-15554692