Detalhe da pesquisa
1.
SAMPL7 protein-ligand challenge: A community-wide evaluation of computational methods against fragment screening and pose-prediction.
J Comput Aided Mol Des
; 36(4): 291-311, 2022 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-35426591
2.
Overview of the SAMPL6 pKa challenge: evaluating small molecule microscopic and macroscopic pKa predictions.
J Comput Aided Mol Des
; 35(2): 131-166, 2021 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-33394238
3.
Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge.
J Comput Aided Mol Des
; 35(11): 1141-1155, 2021 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-34714468
4.
Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.
J Comput Aided Mol Des
; 34(4): 405-420, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-31858363
5.
Assessing the accuracy of octanol-water partition coefficient predictions in the SAMPL6 Part II log P Challenge.
J Comput Aided Mol Des
; 34(4): 335-370, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32107702
6.
Standard state free energies, not pKas, are ideal for describing small molecule protonation and tautomeric states.
J Comput Aided Mol Des
; 34(5): 561-573, 2020 05.
Artigo
em Inglês
| MEDLINE | ID: mdl-32052350
7.
Quantitative self-assembly prediction yields targeted nanomedicines.
Nat Mater
; 17(4): 361-368, 2018 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-29403054
8.
An Open Library of Human Kinase Domain Constructs for Automated Bacterial Expression.
Biochemistry
; 57(31): 4675-4689, 2018 08 07.
Artigo
em Inglês
| MEDLINE | ID: mdl-30004690
9.
pKa measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments.
J Comput Aided Mol Des
; 32(10): 1117-1138, 2018 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-30406372
10.
The role of shadow economies in ecological footprint quality: empirical evidence from Turkey.
Environ Sci Pollut Res Int
; 27(12): 13457-13466, 2020 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-32026361