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User-centered design improves the usability of drug-drug interaction alerts: Experimental comparison of interfaces
(Academic Press Inc Elsevier Science, 2017-02)
Clinical Decision Support Systems can alert health professionals about drug interactions when they prescribe medications. The Hospital Italiano de Buenos Aires in Argentina developed an electronic health record with drug-drug ...
Participatory design for drug-drug interaction alerts
(IOS Press, 2015-01)
The utilization of decision support systems, in the point of care, to alert drug-drug interactions has been shown to improve quality of care. Still, the use of these systems has not been as expected, it is believed, because ...
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 ...
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. ...
Artificial Itelligence Teaches Drugs to Target Proteins by Tackling the Induced Folding Problem
(American Chemical Society, 2020-06-17)
We explore the possibility of a deep learning (DL) platform that steers drug design to target proteins by inducing binding-competent conformations. We deal with the fact that target proteins are usually not fixed targets ...
User-centered design improves the usability of drug-drug interaction alerts: A validation study in the real scenario
(IOS Press, 2017-08)
Decision support systems can alert physicians to the existence of drug interactions. The Hospital Italiano de Buenos Aires, Argentina, has an in-house electronic health record with computerized physician order entry and ...
3D-QSAR design of novel antiepileptic sulfamides
(Pergamon-Elsevier Science Ltd, 2007-02-01)
A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was ...
Solvents to fragments to drugs: MD applications in drug design
(Molecular Diversity Preservation International, 2018-12)
Simulations of molecular dynamics (MD) are playing an increasingly important role in structure-based drug discovery (SBDD). Here we review the use of MD for proteins in aqueous solvation, organic/aqueous mixed solvents ...
The Thiol-polyamine Metabolism of Trypanosoma cruzi: Molecular Targets and Drug Repurposing Strategies
(Bentham Science Publishers, 2018-09)
Chagas´ disease continues to be a challenging and neglected public health problem in many American countries. The etiologic agent, Trypanosoma cruzi, develops intracellularly in the mammalian host, which hinders treatment ...
Modern Approaches for the Discovery of Anti-Infectious Drugs for the Treatment of Neglected Diseases
(Bentham Science Publishers, 2018-07)
Neglected diseases comprise a number of infectious diseases historically endemic to low-and middle-income countries, though recently they have spread to high-income countries due to human migrations. In the past, pharmaceutical ...