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Novel Physics-Based Ensemble Modeling Approach That Utilize..:

Richard S. Hong (9943335) ; Alessandra Mattei (1796989) ; Ahmad Y. Sheikh (2336962)...
https://figshare.com/articles/journal_contribution/Novel_Physics-Based_Ensemble_Modeling_Approach_That_Utilizes_3D_Molecular_Conformation_and_Packing_to_Access_Aqueous_Thermodynamic_Solubility_A_Case_Study_of_Orally_Available_Bromodomain_and_Extraterminal_Domain_Inhibitor_Lead_Optimization_/14161350. , 2021

Link: https://doi.org/10.1021/acs.jcim.0c01410.s002

RT Journal
T1 <Title>Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series</Title>

UL https://suche.suub.uni-bremen.de/peid=base-ftsmithonian:oai:figshare.com:article_14161350&Exemplar=1&LAN=DE
				
A1 Richard S. Hong (9943335)
A1 Alessandra Mattei (1796989)
A1 Ahmad Y. Sheikh (2336962)
A1 Rajni Miglani Bhardwaj (10230507)
A1 Michael A. Bellucci (4027481)
A1 Keith F. McDaniel (2332135)
A1 M. Olivia Pierce (10230510)
A1 Guangxu Sun (1603687)
A1 Sizhu Li (9454094)
A1 Lingle Wang (1441657)
A1 Sayan Mondal (173465)
A1 Jianguo Ji (1951426)
A1 Thomas B. Borchardt (2336974)
YR 2021
K1 Biochemistry
K1 Medicine
K1 Pharmacology
K1 Virology
K1 Computational Biology
K1 Biological Sciences not elsewhere classified
K1 Chemical Sciences not elsewhere classified
K1 Physical Sciences not elsewhere classified
K1 Information Systems not elsewhere classified
K1 Utilizes 3 D Molecular Conformation
K1 patient centricity
K1 extraterminal domain
K1 2 D chemical structure
K1 crystal anisotropy
K1 Extraterminal Domain Inhibitor
K1 BET
K1 anisotropy structures
K1 3- D
K1 Novel Physics-Based Ensemble Modeli
K1 Optimization Series Drug design
K1 4 log unit drop
K1 pill burden
K1 solubility prediction
K1 physics-based ensemble approach
K1 drug design
K1 4 log unit
K1 chemical modifications
K1 physicochemical properties
K1 inhibitor series show
K1 crystal structures
K1 crystal polymorphism
K1 Access Aqueous Thermodynamic Solubility
K1 Case Study
JF https://figshare.com/articles/journal_contribution/Novel_Physics-Based_Ensemble_Modeling_Approach_That_Utilizes_3D_Molecular_Conformation_and_Packing_to_Access_Aqueous_Thermodynamic_Solubility_A_Case_Study_of_Orally_Available_Bromodomain_and_Extraterminal_Domain_Inhibitor_Lead_Optimization_/14161350
LK http://dx.doi.org/https://doi.org/10.1021/acs.jcim.0c01410.s002
DO https://doi.org/10.1021/acs.jcim.0c01410.s002
SF ELIB - SuUB Bremen

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