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In silico prediction of P-glycoprotein binding: Insights from molecular docking studies
(Bentham Science Publishers, 2019)
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, ...
DockBench: An integrated informatic platform bridging the gap between the robust validation of docking protocols and virtual screening simulations
(Molecular Diversity Preservation International, 2015-06-29)
Virtual screening (VS) is a computational methodology that streamlines the drug discovery process by reducing costs and required resources through the in silico identification of potential drug candidates. Structure-based ...
Docking molecular e estudo da relação estrutura atividade de potenciais inibidores da enzima Purina Nucleosídeo Fosforilase de Trichomonas vaginalis
(Universidade Federal do Rio de JaneiroBrasilInstituto de Ciências FarmacêuticasUFRJ, 2023)
High-Throughput Docking Using Quantum Mechanical Scoring
(Frontiers Media, 2020-04)
Today high-throughput docking is one of the most commonly used computational tools in drug lead discovery. While there has been an impressive methodological improvement in docking accuracy, docking scoring still remains ...
Modelagem molecular de derivados pirimidínicos e estudos de docking nas enzimas ciclooxigenase 1 e ciclooxigenase 2
(Universidade Federal de São CarlosBRUFSCarPrograma de Pós-Graduação em Biotecnologia - PPGBiotec, 2010-11-23)
In this research molecular docking was used to study enzime-ligand complexes of Cyclooxygenase 1 (COX-1) and Cyclooxygenase 2 (COX-2) with pyrimidine derivatives, aiming at understanding the possible mechanisms of action ...
COX Inhibition Profiles and Molecular Docking Studies of the Lignan Hinokinin and Some Synthetic Derivatives
(2018-01-01)
Encouraged by the anti-inflammatory activity of hinokinin in vivo, which is also observed for the analogues dinitrohinokinin and diidrocubebin, herein we used in vitro and in silico methods to assess their selectivity ...
Collective variable driven molecular dynamics to improve protein protein docking scoring
(Elsevier, 2013-12-28)
In biophysics, the structural prediction of protein–protein complexes starting from the unbound form of the two interacting monomers is a major difficulty. Although current computational docking protocols are able to ...