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1 . Academic Journal
Theoretical prediction of superatom molecular orbitals (SAMOs) in the ice-like cluster (H2O)10 and its impact in the supramolecular chemistry and function of nanostructured water
저자
by
Hernandez-Ortega, Javier
;
Casillas, Ruben
;
Mohan, Neetha
;
Sirimulla, Suman
;
Noveron, Juan C.
.
소스
In
Chemical Physics Impact
December 2022 5
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7 . Academic Journal
A machine learning platform to estimate anti-SARS-CoV-2 activities.
저자
by
KC, Govinda B.
;
Bocci, Giovanni
;
Verma, Srijan
;
Hassan, Md Mahmudulla
;
Holmes, Jayme
, et al.
소스
Nature Machine Intelligence; Jun2021, Vol. 3 Issue 6, p527-535, 9p
Web of Science
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7 . Academic Journal
Discovery of new AKT1 inhibitors by combination of in silico structure based virtual screening approaches and biological evaluations.
저자
by
Fratev, Filip
;
Gutierrez, Denisse A.
;
Aguilera, Renato J.
;
Tyagi, Ashish
;
Damodaran, Chendil
, et al.
소스
Journal of Biomolecular Structure & Dynamics; Jan2021, Vol. 39 Issue 1, p368-377, 10p
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7 . Periodical
A community effort in SARS‐CoV‐2 drug discovery
저자
by
Schimunek, Johannes
;
Seidl, Philipp
;
Elez, Katarina
;
Hempel, Tim
;
Le, Tuan
, et al.
소스
Molecular Informatics; January 2024, Vol. 43 Issue: 1
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7 . Periodical
Halogen Interactions in Protein–Ligand Complexes: Implications of Halogen Bonding for Rational Drug Design
저자
by
Sirimulla, Suman
;
Bailey, Jake B.
;
Vegesna, Rahulsimham
;
Narayan, Mahesh
.
소스
Journal of Chemical Information and Modeling; 20240101, Issue: Preprints
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6 . Periodical
Discovery of new AKT1 inhibitors by combination of in silicostructure based virtual screening approaches and biological evaluations
저자
by
Fratev, Filip
;
Gutierrez, Denisse A.
;
Aguilera, Renato J.
;
Tyagi, Ashish
;
Damodaran, Chendil
, et al.
소스
Journal of Biomolecular Structure and Dynamics; January 2021, Vol. 39 Issue: 1 p368-377, 10p
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7 . Academic Journal
Discovery of GlyT2 Inhibitors Using Structure-Based Pharmacophore Screening and Selectivity Studies by FEP+ Calculations.
저자
by
Fratev, Filip
;
Miranda-Arango, Manuel
;
Lopez, Ashley Bryan
;
Padilla, Elvia
;
Sirimulla, Suman
.
소스
ACS Medicinal Chemistry Letters; 2019, Vol. 10 Issue 6, p904-910, 7p
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7 . Academic Journal
A comprehensive review of cytochrome P450 2E1 for xenobiotic metabolism.
저자
by
Chen, Jingxuan
;
Jiang, Sibo
;
Wang, Jin
;
Renukuntla, Jwala
;
Sirimulla, Suman
, et al.
소스
Drug Metabolism Reviews
. May2019, Vol. 51 Issue 2, p178-195. 18p.
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7 . Academic Journal
Elucidation of the orientation of selected drugs with 2-hydroxylpropyl-β-cyclodextrin using 2D-NMR spectroscopy and molecular modeling.
저자
by
Adhikari, Saugat
;
Daftardar, Saloni
;
Fratev, Filip
;
Rivera, Miguel
;
Sirimulla, Suman
, et al.
소스
International Journal of Pharmaceutics
. Jul2018, Vol. 545 Issue 1/2, p357-365. 9p.
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7 . Academic Journal
Looking Back, Looking Forward at Halogen Bonding in Drug Discovery.
저자
by
Mendez, Lois
;
Henriquez, Gabriela
;
Sirimulla, Suman
;
Narayan, Mahesh
.
소스
Molecules
. Sep2017, Vol. 22 Issue 9, p1397. 15p.
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