Detalhe da pesquisa
1.
Generating property-matched decoy molecules using deep learning.
Bioinformatics
; 37(15): 2134-2141, 2021 Aug 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-33532838
2.
Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space.
J Chem Inf Model
; 62(18): 4391-4402, 2022 09 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-35867814
3.
Fragment Hotspot Mapping to Identify Selectivity-Determining Regions between Related Proteins.
J Chem Inf Model
; 62(2): 284-294, 2022 01 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-35020376
4.
Deep Generative Models for 3D Linker Design.
J Chem Inf Model
; 60(4): 1983-1995, 2020 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32195587
5.
Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design.
J Chem Inf Model
; 60(4): 1911-1916, 2020 04 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-32207937
6.
NGL viewer: web-based molecular graphics for large complexes.
Bioinformatics
; 34(21): 3755-3758, 2018 11 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-29850778
7.
The RCSB protein data bank: integrative view of protein, gene and 3D structural information.
Nucleic Acids Res
; 45(D1): D271-D281, 2017 01 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-27794042
8.
MMTF-An efficient file format for the transmission, visualization, and analysis of macromolecular structures.
PLoS Comput Biol
; 13(6): e1005575, 2017 Jun.
Artigo
em Inglês
| MEDLINE | ID: mdl-28574982
9.
Protein Family-Specific Models Using Deep Neural Networks and Transfer Learning Improve Virtual Screening and Highlight the Need for More Data.
J Chem Inf Model
; 58(11): 2319-2330, 2018 11 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-30273487
10.
OOMMPPAA: a tool to aid directed synthesis by the combined analysis of activity and structural data.
J Chem Inf Model
; 54(10): 2636-46, 2014 Oct 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-25244105
11.
The druggable genome: Twenty years later.
Front Bioinform
; 2: 958378, 2022.
Artigo
em Inglês
| MEDLINE | ID: mdl-36304325
12.
Deep generative design with 3D pharmacophoric constraints.
Chem Sci
; 12(43): 14577-14589, 2021 Nov 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-34881010
13.
Partial-occupancy binders identified by the Pan-Dataset Density Analysis method offer new chemical opportunities and reveal cryptic binding sites.
Struct Dyn
; 4(3): 032104, 2017 May.
Artigo
em Inglês
| MEDLINE | ID: mdl-28345007
14.
WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design.
Acta Crystallogr D Struct Biol
; 73(Pt 3): 279-285, 2017 03 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-28291763
15.
Towards an efficient compression of 3D coordinates of macromolecular structures.
PLoS One
; 12(3): e0174846, 2017.
Artigo
em Inglês
| MEDLINE | ID: mdl-28362865
16.
A multi-crystal method for extracting obscured crystallographic states from conventionally uninterpretable electron density.
Nat Commun
; 8: 15123, 2017 04 24.
Artigo
em Inglês
| MEDLINE | ID: mdl-28436492
17.
The SGC beyond structural genomics: redefining the role of 3D structures by coupling genomic stratification with fragment-based discovery.
Essays Biochem
; 61(5): 495-503, 2017 11 08.
Artigo
em Inglês
| MEDLINE | ID: mdl-29118096