Detalhe da pesquisa
1.
A Cryptosporidium PI(4)K inhibitor is a drug candidate for cryptosporidiosis.
Nature
; 546(7658): 376-380, 2017 06 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-28562588
2.
Prediction of pKa Using Machine Learning Methods with Rooted Topological Torsion Fingerprints: Application to Aliphatic Amines.
J Chem Inf Model
; 59(11): 4706-4719, 2019 11 25.
Artigo
em Inglês
| MEDLINE | ID: mdl-31647238
3.
Developing Collaborative QSAR Models Without Sharing Structures.
J Chem Inf Model
; 57(8): 1847-1858, 2017 08 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-28723087
4.
Shared Consensus Machine Learning Models for Predicting Blood Stage Malaria Inhibition.
J Chem Inf Model
; 57(3): 445-453, 2017 03 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-28257198
5.
Benefit of Retraining pKa Models Studied Using Internally Measured Data.
J Chem Inf Model
; 55(7): 1449-59, 2015 Jul 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-26052622
6.
FOCUS--Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists.
J Chem Inf Model
; 55(4): 896-908, 2015 Apr 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-25816021
7.
Deriving static atomic multipoles from the electrostatic potential.
J Chem Inf Model
; 53(12): 3410-7, 2013 Dec 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-24303949
8.
Atomic multipoles: electrostatic potential fit, local reference axis systems, and conformational dependence.
J Comput Chem
; 33(20): 1673-88, 2012 Jul 30.
Artigo
em Inglês
| MEDLINE | ID: mdl-22544510
9.
Development of isoform selective PI3-kinase inhibitors as pharmacological tools for elucidating the PI3K pathway.
Bioorg Med Chem Lett
; 22(17): 5445-50, 2012 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-22863202
10.
Design and synthesis of a library of chemokine antagonists.
Bioorg Med Chem Lett
; 21(21): 6249-52, 2011 Nov 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-21940167
11.
Global free energy scoring functions based on distance-dependent atom-type pair descriptors.
J Chem Inf Model
; 51(3): 707-20, 2011 Mar 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-21338123
12.
Three descriptor model sets a high standard for the CSAR-NRC HiQ benchmark.
J Chem Inf Model
; 51(9): 2139-45, 2011 Sep 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-21623635
13.
Avoidance of the Ames test liability for aryl-amines via computation.
Bioorg Med Chem
; 19(10): 3173-82, 2011 May 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-21524589
14.
Using Machine Learning to Parse Chemical Mixture Descriptions.
ACS Omega
; 6(34): 22400-22409, 2021 Aug 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-34497929
15.
A physical properties based approach for the exploration of a 4-hydroxybenzothiazolone series of beta2-adrenoceptor agonists as inhaled long-acting bronchodilators.
Bioorg Med Chem Lett
; 20(17): 5302-7, 2010 Sep 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-20655218
16.
Synthesis and evaluation of two series of 4'-aza-carbocyclic nucleosides as adenosine A2A receptor agonists.
Bioorg Med Chem Lett
; 20(3): 1219-24, 2010 Feb 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-20031406
17.
Leave-cluster-out cross-validation is appropriate for scoring functions derived from diverse protein data sets.
J Chem Inf Model
; 50(11): 1961-9, 2010 Nov 22.
Artigo
em Inglês
| MEDLINE | ID: mdl-20936880
18.
Capturing mixture composition: an open machine-readable format for representing mixed substances.
J Cheminform
; 11(1): 33, 2019 May 23.
Artigo
em Inglês
| MEDLINE | ID: mdl-31124006
19.
Insight into the mechanism of inactivation and pH sensitivity in potassium channels from molecular dynamics simulations.
Biochemistry
; 47(28): 7414-22, 2008 Jul 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-18558719
20.
Exploiting QSAR models in lead optimization.
Curr Opin Drug Discov Devel
; 11(4): 569-75, 2008 Jul.
Artigo
em Inglês
| MEDLINE | ID: mdl-18600573