Computational screening for organic drug hydrates
نویسندگان
چکیده
منابع مشابه
Novel paradigms for drug discovery: computational multitarget screening.
An established paradigm in current drug development is (i) to identify a single protein target whose inhibition is likely to result in the successful treatment of a disease of interest; (ii) to assay experimentally large libraries of small-molecule compounds in vitro and in vivo to identify promising inhibitors in model systems; and (iii) to determine whether the findings are extensible to huma...
متن کاملComputational study of Anticancer Dasatinib for drug delivery systems
Dasatinib is a tyrosine kinase inhibitor (TKI) that is used to treat chronic myeloid leukemia and in the management of ulcerative colitis (UC) and to provide appropriate results in treatment. Dasatinib is significantly higher and faster than full cytogenetic and large molecular responses as compared to imatinib. In the recent study, using the NMR data, the frequency and thermochemical propertie...
متن کاملComputational Study of Anticancer Dasatinib for Drug Delivery Systems
Dasatinib is a tyrosine kinase inhibitor (TKI) that is used to treat chronic myeloid leukemiaand in the management of ulcerative colitis (UC) and to provide appropriate results in treatment. Dasatinib is significantly higher and faster than full cytogenetic and large molecular responses as compared to imatinib. In the recent study, using the NMR data, thermochemical properties of the dasa...
متن کاملNew Platforms For Drug Screening And Toxicology: Necessity Or Need?
The liver is the largest internal organ in the human body that is responsible for more than 500 vital functions, including biosynthesis of major plasma proteins, immunity against infectious pathogens, balancing energy metabolism and xenobiotics biotransformation (1). One of the main functions of the liver is an important role in drug metabolism (2). Since developing new drug compounds into mark...
متن کاملHigh-throughput computational screening of metal-organic frameworks.
There is an almost unlimited number of metal-organic frameworks (MOFs). This creates exciting opportunities but also poses a problem: how do we quickly find the best MOFs for a given application? Molecular simulations have advanced sufficiently that many MOF properties - especially structural and gas adsorption properties - can be predicted computationally, and molecular modeling techniques are...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations and Advances
سال: 2018
ISSN: 2053-2733
DOI: 10.1107/s2053273318093488