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Mostrando ítems 21-30 de 1287
Virtual Screening de compostos em estudos clínicos em humanos para possível atividade em catepsina B1 de Schistosoma mansoni
(Universidade Federal de São Paulo, 2022-02-11)
A esquistossomose é uma zoonose negligenciada causada por helmintos do
gênero Schistosoma spp que coloca em risco 800 milhões de pessoas globalmente.
Atualmente, o tratamento da doença conta apenas com apenas um fármaco, ...
Searching for New Leads to Treat Epilepsy: Target-Based Virtual Screening for the Discovery of Anticonvulsant Agents
(American Chemical Society, 2018-07)
The purpose of this investigation is to contribute to the development of new anticonvulsant drugs to treat patients with refractory epilepsy. We applied a virtual screening protocol that involved the search into molecular ...
Integration of Ligand- and Target-Based Virtual Screening for the Discovery of Cruzain Inhibitors
(WILEY-BLACKWELL, 2011)
A myriad of methods are available for virtual screening of small organic compound databases. In this study we have successfully applied a quantitative model of consensus measurements, using a combination of 3D similarity ...
LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening
(American Chemical Society, 2017-08)
Virtual screening is a powerful methodology to search for new small molecule inhibitors against a desired molecular target. Usually, it involves evaluating thousands of compounds (derived from large databases) in order to ...
dockECR: Open consensus docking and ranking protocol for virtual screening of small molecules
(Elsevier Science Inc., 2021-12-15)
The development of open computational pipelines to accelerate the discovery of treatments for emerging diseases allows finding novel solutions in shorter periods of time. Consensus molecular docking is one of these approaches, ...
On the importance for drug discovery of a transnational Latin American database of natural compound structures
(Frontiers, 2023)
Drug development is a complex, risky, expensive and time-consuming process that requires the accurate execution of multiple stages, from identification and selection of collections of potentially druggable molecules to ...
Strengths and Weaknesses of Docking Simulations in the SARS-CoV-2 Era: The Main Protease (Mpro) Case Study
(American Chemical Society, 2021-07)
The scientific community is working against the clock to arrive at therapeutic interventions to treat patients with COVID-19. Among the strategies for drug discovery, virtual screening approaches have the capacity to search ...
Identification of potent bovine viral diarrhea virus inhibitors by a structure-based virtual screening approach
(Elsevier, 2019-01)
Bovine viral diarrhea virus (BVDV) is a pestivirus whose infection in cattle is globally distributed. The use of antivirals could complement vaccination as a tool of control and reduce economic losses. The RNA-dependent ...
Consensus hologram QSAR modeling for the prediction of human intestinal absorption
(PERGAMON-ELSEVIER SCIENCE LTDOXFORD, 2012)
Consistent in silico models for ADME properties are useful tools in early drug discovery. Here, we report the hologram QSAR modeling of human intestinal absorption using a dataset of 638 compounds with experimental data ...