Detalhe da pesquisa
1.
Measuring experimental cyclohexane-water distribution coefficients for the SAMPL5 challenge.
J Comput Aided Mol Des
; 30(11): 945-958, 2016 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-27718028
2.
An integrated suite of modeling tools that empower scientists in structure- and property-based drug design.
J Comput Aided Mol Des
; 29(6): 511-23, 2015 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-25921252
3.
Discovery of DNL343: A Potent, Selective, and Brain-Penetrant eIF2B Activator Designed for the Treatment of Neurodegenerative Diseases.
J Med Chem
; 67(7): 5758-5782, 2024 Apr 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38511649
4.
Deep Learning Approach for the Discovery of Tumor-Targeting Small Organic Ligands from DNA-Encoded Chemical Libraries.
ACS Omega
; 8(28): 25090-25100, 2023 Jul 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-37483198
5.
Discovery of a First-in-Class Small-Molecule Ligand for WDR91 Using DNA-Encoded Chemical Library Selection Followed by Machine Learning.
J Med Chem
; 66(23): 16051-16061, 2023 12 14.
Artigo
em Inglês
| MEDLINE | ID: mdl-37996079
6.
DEGAS: sharing and tracking target compound ideas with external collaborators.
J Chem Inf Model
; 52(2): 278-84, 2012 Feb 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-22080614
7.
SKATE: a docking program that decouples systematic sampling from scoring.
J Comput Chem
; 31(14): 2540-54, 2010 Nov 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-20740553
8.
A second look at mini-protein stability: analysis of FSD-1 using circular dichroism, differential scanning calorimetry, and simulations.
Biophys J
; 97(10): 2803-10, 2009 Nov 18.
Artigo
em Inglês
| MEDLINE | ID: mdl-19917235
9.
Structure Based Design of Potent Selective Inhibitors of Protein Kinase D1 (PKD1).
ACS Med Chem Lett
; 10(9): 1260-1265, 2019 Sep 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-31531194
10.
chemalot and chemalot_knime: Command line programs as workflow tools for drug discovery.
J Cheminform
; 9(1): 38, 2017 Jun 12.
Artigo
em Inglês
| MEDLINE | ID: mdl-29086196
11.
Back pocket flexibility provides group II p21-activated kinase (PAK) selectivity for type I 1/2 kinase inhibitors.
J Med Chem
; 57(3): 1033-45, 2014 Feb 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-24432870
12.
The crystal structure of the catalytic domain of the NF-κB inducing kinase reveals a narrow but flexible active site.
Structure
; 20(10): 1704-14, 2012 Oct 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-22921830
13.
Conformational manifold of alpha-aminoisobutyric acid (Aib) containing alanine-based tripeptides in aqueous solution explored by vibrational spectroscopy, electronic circular dichroism spectroscopy, and molecular dynamics simulations.
J Am Chem Soc
; 129(43): 13095-109, 2007 Oct 31.
Artigo
em Inglês
| MEDLINE | ID: mdl-17918837