Detalhe da pesquisa
1.
Synthon-based ligand discovery in virtual libraries of over 11 billion compounds.
Nature
; 601(7893): 452-459, 2022 01.
Artigo
em Inglês
| MEDLINE | ID: mdl-34912117
2.
Structures of the σ2 receptor enable docking for bioactive ligand discovery.
Nature
; 600(7890): 759-764, 2021 Dec.
Artigo
em Inglês
| MEDLINE | ID: mdl-34880501
3.
An open-source drug discovery platform enables ultra-large virtual screens.
Nature
; 580(7805): 663-668, 2020 04.
Artigo
em Inglês
| MEDLINE | ID: mdl-32152607
4.
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms.
Nature
; 579(7800): 609-614, 2020 03.
Artigo
em Inglês
| MEDLINE | ID: mdl-32040955
5.
Iterative computational design and crystallographic screening identifies potent inhibitors targeting the Nsp3 macrodomain of SARS-CoV-2.
Proc Natl Acad Sci U S A
; 120(2): e2212931120, 2023 01 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-36598939
6.
Ultra-large library docking for discovering new chemotypes.
Nature
; 566(7743): 224-229, 2019 02.
Artigo
em Inglês
| MEDLINE | ID: mdl-30728502
7.
Challenges for chemistry in Ukraine after the war: Ukrainian science requires rebuilding and support.
Proc Natl Acad Sci U S A
; 119(50): e2210686119, 2022 12 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-36472958
8.
SNAr or Sulfonylation? Chemoselective Amination of Halo(het)arene Sulfonyl Halides for Synthetic Applications and Ultralarge Compound Library Design.
J Org Chem
; 2024 Feb 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-38383160
9.
Novel Fragment Inhibitors of PYCR1 from Docking-Guided X-ray Crystallography.
J Chem Inf Model
; 64(5): 1704-1718, 2024 Mar 11.
Artigo
em Inglês
| MEDLINE | ID: mdl-38411104
10.
Advancing molecular graphs with descriptors for the prediction of chemical reaction yields.
J Comput Chem
; 44(2): 76-92, 2023 01 15.
Artigo
em Inglês
| MEDLINE | ID: mdl-36264601
11.
ZINC-22âA Free Multi-Billion-Scale Database of Tangible Compounds for Ligand Discovery.
J Chem Inf Model
; 63(4): 1166-1176, 2023 02 27.
Artigo
em Inglês
| MEDLINE | ID: mdl-36790087
12.
105 K Wide Room Temperature Spin Transition Memory Due to a Supramolecular Latch Mechanism.
J Am Chem Soc
; 144(31): 14297-14309, 2022 08 10.
Artigo
em Inglês
| MEDLINE | ID: mdl-35900921
13.
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry.
J Chem Inf Model
; 62(9): 2171-2185, 2022 05 09.
Artigo
em Inglês
| MEDLINE | ID: mdl-34928600
14.
One-pot parallel synthesis of 1,3,5-trisubstituted 1,2,4-triazoles.
Mol Divers
; 26(2): 993-1004, 2022 Apr.
Artigo
em Inglês
| MEDLINE | ID: mdl-33797670
15.
Synthesis of α-substituted 2-(1H-1,2,4-triazol-3-yl)acetates and 5-amino-2,4-dihydro-3H-pyrazol-3-ones via the Pinner strategy.
Tetrahedron Lett
; 692021 Apr 13.
Artigo
em Inglês
| MEDLINE | ID: mdl-35875055
16.
Synthesis of spirocyclic ß- and γ-sultams by one-pot reductive cyclization of cyanoalkylsulfonyl fluorides.
European J Org Chem
; 2021(47): 6530-6540, 2021 Dec 21.
Artigo
em Inglês
| MEDLINE | ID: mdl-35320924
17.
ZINC20-A Free Ultralarge-Scale Chemical Database for Ligand Discovery.
J Chem Inf Model
; 60(12): 6065-6073, 2020 12 28.
Artigo
em Inglês
| MEDLINE | ID: mdl-33118813
18.
Regioselective Synthesis of Functionalized 3- or 5-Fluoroalkyl Isoxazoles and Pyrazoles from Fluoroalkyl Ynones and Binucleophiles.
J Org Chem
; 84(23): 15212-15225, 2019 12 06.
Artigo
em Inglês
| MEDLINE | ID: mdl-31661620
19.
Synthesis of 5-(Fluoroalkyl)isoxazole Building Blocks by Regioselective Reactions of Functionalized Halogenoximes.
J Org Chem
; 84(24): 15877-15899, 2019 12 20.
Artigo
em Inglês
| MEDLINE | ID: mdl-31626546
20.
SAR by Space: Enriching Hit Sets from the Chemical Space.
Molecules
; 24(17)2019 Aug 26.
Artigo
em Inglês
| MEDLINE | ID: mdl-31454992