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In silico prediction of P-glycoprotein binding: Insights from molecular docking studies
(Bentham Science Publishers, 2019)
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 ...
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 ...
Vinardo: A scoring function based on autodock vina improves scoring, docking, and virtual screening
(Public Library of Science, 2016-05-12)
Autodock Vina is a very popular, and highly cited, open source docking program. Here we present a scoring function which we call Vinardo (Vina RaDii Optimized). Vinardo is based on Vina, and was trained through a novel ...
CONSTRUCAO, OTIMIZACAO E ANCORAGEM MOLECULAR DE SUBSTANCIAS BIOATIVAS EM BIOMACROMOLECULAS: UM TUTORIAL PRATICO
(Soc Brasileira Quimica, 2021-09-15)
CONSTRUCTION, OPTIMIZATION AND MOLECULAR DOCKING OF BIOACTIVE SUBSTANCES IN BIOMACROMOLECULES: A PRACTICAL TUTORIAL. In the last two decades, increasing advances in molecular biology and instrumental analysis for solving ...
Insights into cytochrome bc1 complex binding mode of antimalarial 2-hydroxy-1,4-naphthoquinones through molecular modelling
(Fundação Oswaldo Cruz. Instituto Oswaldo Cruz., 2018)
Surface pressure-area isotherms for Langmuir monolayers and a docking molecular orientation of perylene tetracarboxylic derivatives on a water surface
(Spectroscopy Soc Canada, Ottawa, 2004-01-01)
The surface pressure-molecular area (pi-A) isotherms for Langmuir monolayers of four perylenetetracarboxylic (PTCD) derivatives, measured with varying subphase temperatures and compression speeds, are reported. The behavior ...