MedusaScore: an accurate force field-based scoring function for virtual drug screening.
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Identification of novel integrin binding partners for calcium and integrin binding protein 1 (CIB1): structural and thermodynamic basis of CIB1 promiscuityMolecular docking and structure-based drug design strategiesAccessible high-throughput virtual screening molecular docking software for students and educatorsHarnessing Nature's Diversity: Discovering organophosphate bioscavenger characteristics among low molecular weight proteinsDifferent combinations of atomic interactions predict protein-small molecule and protein-DNA/RNA affinities with similar accuracy@TOME-2: a new pipeline for comparative modeling of protein-ligand complexes.CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.VoteDock: consensus docking method for prediction of protein-ligand interactions.Structural and dynamic determinants of protein-peptide recognition.Docking challenge: protein sampling and molecular docking performance.Flexibility and binding affinity in protein-ligand, protein-protein and multi-component protein interactions: limitations of current computational approaches.Rapid flexible docking using a stochastic rotamer library of ligandsEffects of Protein Corona on IAPP Amyloid Aggregation, Fibril Remodelling, and CytotoxicityBinding affinity prediction with property-encoded shape distribution signaturesEnrichment of chemical libraries docked to protein conformational ensembles and application to aldehyde dehydrogenase 2Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets.Structural mechanism of S-adenosyl methionine binding to catechol O-methyltransferase.Structural basis for μ-opioid receptor binding and activation.Discrete molecular dynamics distinguishes nativelike binding poses from decoys in difficult targets.Knowledge-based design of a biosensor to quantify localized ERK activation in living cells.Structural and energetic determinants of tyrosylprotein sulfotransferase sulfation specificityAdvances and challenges in protein-ligand dockingCSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.COMT gene locus: new functional variantsDifferential Regulation of 6- and 7-Transmembrane Helix Variants of μ-Opioid Receptor in Response to Morphine StimulationSerotonin-induced hypersensitivity via inhibition of catechol O-methyltransferase activityCorrectors of ΔF508 CFTR restore global conformational maturation without thermally stabilizing the mutant protein.Structural determinants of skeletal muscle ryanodine receptor gatingCompetitive binding of natural amphiphiles with graphene derivativesTopologyNet: Topology based deep convolutional and multi-task neural networks for biomolecular property predictions.Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations.Integration of element specific persistent homology and machine learning for protein-ligand binding affinity prediction.A D3R prospective evaluation of machine learning for protein-ligand scoring.A flexible docking scheme to explore the binding selectivity of PDZ domains.Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screeningGeauxDock: A novel approach for mixed-resolution ligand docking using a descriptor-based force field.Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches.A hidden aggregation-prone structure in the heart of hypoxia inducible factor prolyl hydroxylase.Star Polymers Reduce Islet Amyloid Polypeptide Toxicity via Accelerated Amyloid Aggregation.A Structural Model for Vinculin Insertion into PIP2-Containing Membranes and the Effect of Insertion on Vinculin Activation and Localization.
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MedusaScore: an accurate force field-based scoring function for virtual drug screening.
description
article científic
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article scientifique
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articolo scientifico
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artigo científico
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bilimsel makale
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scientific article published on 02 August 2008
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vedecký článok
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vetenskaplig artikel
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videnskabelig artikel
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vědecký článek
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name
MedusaScore: an accurate force field-based scoring function for virtual drug screening.
@en
MedusaScore: an accurate force field-based scoring function for virtual drug screening.
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type
label
MedusaScore: an accurate force field-based scoring function for virtual drug screening.
@en
MedusaScore: an accurate force field-based scoring function for virtual drug screening.
@nl
prefLabel
MedusaScore: an accurate force field-based scoring function for virtual drug screening.
@en
MedusaScore: an accurate force field-based scoring function for virtual drug screening.
@nl
P2860
P50
P356
P1476
MedusaScore: an accurate force field-based scoring function for virtual drug screening.
@en
P2093
Lada Biedermannova
P2860
P304
P356
10.1021/CI8001167
P577
2008-08-02T00:00:00Z