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Development and Validation of a Computational Model Ensemble for the Early Detection of BCRP/ABCG2 Substrates during the Drug Design Stage
(American Chemical Society, 2017-08)
Breast Cancer Resistance Protein (BCRP) is an ATP-dependent efflux transporter linked to the multidrug resistance phenomenon in many diseases such as epilepsy and cancer and a potential source of drug interactions. For ...
Purposely engineered drug-target mismatches for entropy-based drug optimization
(Elsevier Science London, 2012-01)
Proteins are dynamic objects, often undergoing significant structural change and reducing their conformational possibilities upon binding to a ligand. Thus, unless dynamic information is incorporated, structure-based drug ...
Impact of participatory design for drug-drug interaction alerts. A comparison study between two interfaces
(IOS Press, 2016-08)
Decision support systems for alert drug-drug interactions have been shown as valid strategy to reduce medical error. Even so the use of these systems has not been as expected, probably due to the lack of a suitable design. ...
Tailored Multi-Target Agents: Applications and Design Considerations
(Bentham Science Publishers, 2016-03)
In contrast to the one target-one drug model, multi-target agents seem as a promising alternative to manage complex disorders and health conditions linked to drug resistance issues. In fact, many longstanding drugs are in ...
Synthesis, cytotoxicity and in vitro antileishmanial activity of naphthothiazoles
(2013-06-01)
The leishmaniasis is a spectral disease caused by the protozoan Leishmania spp., which threatens millions of people worldwide. Current treatments exhibit high toxicity, and there is no vaccine available. The need for new ...
Fragment-based QSAR: perspectives in drug design
(SpringerDordrecht, 2009-08)
Drug design is a process driven by innovation and technological breakthroughs involving a combination of advanced experimental and computational methods. A broad variety of medicinal chemistry approaches can be used for ...
New therapeutic targets for drug design against Trypanosoma cruzi, advances and perspectives
(Current Medicinal Chemistry, 2009-09)
Structure-based drug design strategies in medicinal chemistry
(Bentham ScienceSharjah, 2009-06)
A broad variety of medicinal chemistry approaches can be used for the identification of hits, generation of
leads, as well as to accelerate the development of high quality drug candidates. Structure-based drug design ...
Molecular hybridization: A useful tool in the design of new drug prototypes
(2007-07-01)
Molecular hybridization is a new concept in drug design and development based on the combination of pharmacophoric moieties of different bioactive substances to produce a new hyrid compound with improved affinity and ...
Molecular hybridization: A useful tool in the design of new drug prototypes
(2007-07-01)
Molecular hybridization is a new concept in drug design and development based on the combination of pharmacophoric moieties of different bioactive substances to produce a new hyrid compound with improved affinity and ...