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Design of New Plasmepsin Inhibitors: A Virtual High Throughput Screening Approach on the EGEE Grid

https://doi.org/10.1021/ci600451t
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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High-throughput screening of historic collections: Observations on file size, biological targets, and file diversity
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Subnanomolar Inhibitors from Computer Screening: A Model Study Using Human Carbonic Anhydrase II
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Thioformaldehyde S-sulfide (Thiosulfine)
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The Virtual Laboratory: a toolset to enable distributed molecular modelling for drug design on the World‐Wide Grid
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Continuous scatter search: An analysis of the integration of some combination methods and improvement strategies
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Virtual screening on large scale grids
inferredcites →https://doi.org/10.1016/s1471-4922(01)02037-2openalex-snapshot
Aspartic proteases of Plasmodium falciparum and other parasitic protozoa as drug targets
inferredcites →https://doi.org/10.1021/ci990440dopenalex-snapshot
New Approach to Molecular Docking and Its Application to Virtual Screening of Chemical Databases
inferredcites →https://doi.org/10.1021/jm010548wopenalex-snapshot
Molecular Docking and High-Throughput Screening for Novel Inhibitors of Protein Tyrosine Phosphatase-1B
inferredcites →https://doi.org/10.1021/jm030933gopenalex-snapshot
Potent Inhibitors of the Plasmodium falciparum Enzymes Plasmepsin I and II Devoid of Cathepsin D Inhibitory Activity
inferredcites →https://doi.org/10.1038/nrd841openalex-snapshot
Virtual screening using grid computing: the screensaver project
inferredcites →https://doi.org/10.1073/pnas.022630099openalex-snapshot
Four plasmepsins are active in the Plasmodium falciparum food vacuole, including a protease with an active-site histidine
inferredcites →https://doi.org/10.1073/pnas.93.19.10034openalex-snapshot
Structure and inhibition of plasmepsin II, a hemoglobin-degrading enzyme from Plasmodium falciparum.
inferredcites →https://doi.org/10.1128/aac.45.9.2577-2584.2001openalex-snapshot
New Class of Small Nonpeptidyl Compounds Blocks Plasmodium falciparum Development In Vitro by Inhibiting Plasmepsins
inferredcites →https://doi.org/10.1146/annurev.micro.51.1.97openalex-snapshot
HEMOGLOBIN METABOLISM IN THE MALARIA PARASITEPLASMODIUM FALCIPARUM
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Large-scale virtual screening for discovering leads in the postgenomic era
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Perspectives in Drug Design Against Malaria
inferredcites →https://doi.org/10.4269/ajtmh.2004.71.15openalex-snapshot
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What points at this work

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Docking Methods for Virtual Screening: Principles and Recent Advances
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An Integrated Approach for Fragment‐Based Lead Discovery: Virtual, NMR, and High‐Throughput Screening Combined with Structure‐Guided Design. Application to the Aspartyl Protease Renin.
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Design of New Plasmepsin Inhibitors: A Virtual High Throughput Screening Approach on the EGEE Grid.
inferred← citeshttps://doi.org/10.1002/cmdc.200900111openalex-snapshot
Design and Discovery of Plasmepsin II Inhibitors Using an Automated Workflow on Large‐Scale Grids
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An Improved Weighted‐Residue Profile Based Method of Using Protein–Ligand Interaction Information in Increasing Hits Selection from Virtual Screening: A Study on Virtual Screening of Human GPCR A2A Receptor Antagonists
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Docking and Virtual Screening Using Distributed Grid Technology
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In Vitro Test for Potential Inhibitors of Plasmepsin II and IV as Anti-malarial Agents
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Improved prediction of malaria degradomes by supervised learning with SVM and profile kernel
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Virtual screening identification of novel severe acute respiratory syndrome 3C-like protease inhibitors and in vitro confirmation
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Inhibition and structural reliability of prenylated flavones from the stem bark of Morus lhou on β-secretase (BACE-1)
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Synthesis, antimalarial evaluation and molecular modeling studies of hydroxyethylpiperazines, potential aspartyl protease inhibitors, Part 2
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New Biological Insights from Better Structure Models
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Fighting Malaria: Structure-Guided Discovery of Nonpeptidomimetic Plasmepsin Inhibitors
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Novel Inhibitors of Dengue Virus Methyltransferase: Discovery by in Vitro-Driven Virtual Screening on a Desktop Computer Grid
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Direct use of information extraction from scientific text for modeling and simulation in the life sciences
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Docking for Neglected Diseases as Community Efforts
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WISDOM-II
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A survey of task mapping on production grids
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Computational Perspectives into Plasmepsins Structure—Function Relationship: Implications to Inhibitors Design
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Trafficked Proteins—Druggable inPlasmodium falciparum?
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Structure-based and ligand-based virtual screening of novel methyltransferase inhibitors of the dengue virus
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Integration of distributed computing into the drug discovery process
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Efficiency of a hierarchical protocol for high throughput structure-based virtual screening on GRID5000 cluster grid
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