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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 ...
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 modeling databases: A new way in the search of protein targets for drug development
(2007-01-01)
DBMODELING is a relational database of annotated comparative protein structure models and their metabolic, pathway characterization. It is focused on enzymes identified in the genomes of Mycobacterium tuberculosis and ...
Fragment-based QSAR strategies in drug design
(Informa HealthcareLondon, 2010-05)
Recently, fragment-based drug design has been established as a crucial strategy for hit identification and lead generation, which has strongly encouraged the development of approaches to specifically recognize and evaluate ...
Advanced Modeling Reconciles Counterintuitive Decisions in Lead Optimization
(Elsevier Science London, 2017-06)
Lead optimization (LO) is essential to fulfill the efficacy and safety requirements of drug-based targeted therapy. The ease with which water may be locally removed from around the target protein crucially influences LO ...
Design of experiments (DoE) to develop and to optimize nanoparticles as drug delivery systems
(2021-08-01)
Nanotechnology has been widely applied to develop drug delivery systems to improve therapeutic performance. The effectiveness of these systems is intrinsically related to their physicochemical properties, so their biological ...
Computational approaches for innovative antiepileptic drug discovery
(Taylor & Francis, 2016-10)
Introduction: Despite the approval of a large number of antiepileptic agents over the past 25 years, there has been no significant improvement in efficacy of treatments, with one third of patients suffering from intractable ...
Amphibian secretions for drug discovery studies: A search for new antiparasitic and antifungal compounds
(2007-01-10)
The antiparasitic and antifungal activities of nine amphibian skin secretions were studied in different in vitro models. Seven secretions presented a considerable antiprotozoan activity and one showed promising results ...
Hydrogen bond dynamic propensity studies for protein binding and drug design
(Public Library of Science, 2016-10-28)
We study the dynamic propensity of the backbone hydrogen bonds of the protein MDM2 (the natural regulator of the tumor suppressor p53) in order to determine its binding properties. This approach is fostered by the observation ...