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A critical assessment of docking programs and scoring functions

A critical assessment of docking programs and scoring functions

http://www.wikidata.org/entity/Q29616761

about

X-ray crystallography: Assessment and validation of protein-small molecule complexes for drug discovery.Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules Identification of xenoestrogens in food additives by an integrated in silico and in vitro approach Delineation of Polypharmacology across the Human Structural Kinome Using a Functional Site Interaction Fingerprint Approach Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening Charting a Path to Success in Virtual Screening Focusing on shared subpockets - new developments in fragment-based drug discovery Computational studies of marine toxins targeting ion channels Protein flexibility in docking and surface mapping Computational methods in drug discovery Hit identification and optimization in virtual screening: practical recommendations based on a critical literature analysis Exploring the role of receptor flexibility in structure-based drug discovery Structure-based virtual screening for drug discovery: a problem-centric review Discovery of Mer kinase inhibitors by virtual screening using Structural Protein-Ligand Interaction Fingerprints.Asymmetric binding to NS5A by daclatasvir (BMS-790052) and analogs suggests two novel modes of HCV inhibition.Exhaustive Fluorine Scanning toward Potent p53-Mdm2 Antagonists Protein–Ligand Interactions: Thermodynamic Effects Associated with Increasing Nonpolar Surface Area Discovery of Novel Small-Molecule Inhibitors of BRD4 Using Structure-Based Virtual Screening Water makes the difference: rearrangement of water solvation layer triggers non-additivity of functional group contributions in protein-ligand binding More-powerful virus inhibitors from structure-based analysis of HEV71 capsid-binding molecules Structural basis of Bacillus anthracis MoxXT disruption and the modulation of MoxT ribonuclease activity by rationally designed peptides Application of the PM6 semi-empirical method to modeling proteins enhances docking accuracy of AutoDock Prediction of cyclin-dependent kinase 2 inhibitor potency using the fragment molecular orbital method Benchmark of four popular virtual screening programs: construction of the active/decoy dataset remains a major determinant of measured performance vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available Optimal assignment methods for ligand-based virtual screening Combining docking with pharmacophore filtering for improved virtual screening Lead Finder docking and virtual screening evaluation with Astex and DUD test sets Comparing neural-network scoring functions and the state of the art: applications to common library screening A machine learning-based method to improve docking scoring functions and its application to drug repurposing In silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulators Conformational transitions upon ligand binding: holo-structure prediction from apo conformations Identifying unexpected therapeutic targets via chemical-protein interactome AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening Drug discovery using chemical systems biology: identification of the protein-ligand binding network to explain the side effects of CETP inhibitors Predicting P-glycoprotein-mediated drug transport based on support vector machine and three-dimensional crystal structure of P-glycoprotein Systematic exploitation of multiple receptor conformations for virtual ligand screening Structural insights into the inhibition of cytosolic 5'-nucleotidase II (cN-II) by ribonucleoside 5'-monophosphate analogues Enabling large-scale design, synthesis and validation of small molecule protein-protein antagonists

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A critical assessment of docking programs and scoring functions

http://www.wikidata.org/entity/Q29616761

description

2006 nî lūn-bûn

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2006 թուականի Հոկտեմբերին հրատարակուած գիտական յօդուած

@hyw

2006 թվականի հոտեմբերին հրատարակված գիտական հոդված

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2006年の論文

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2006年論文

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2006年論文

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2006年論文

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2006年論文

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2006年論文

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2006年论文

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name

A critical assessment of docking programs and scoring functions

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A critical assessment of docking programs and scoring functions

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A critical assessment of docking programs and scoring functions

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A critical assessment of docking programs and scoring functions

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A critical assessment of docking programs and scoring functions

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A critical assessment of docking programs and scoring functions

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Anna-Maria Capelli

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Brian Clarke

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C Webster Andrews

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Catherine E Peishoff

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Giovanna Tedesco

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Gregory L Warren

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Ian D Wall

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James M Woolven

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Judith LaLonde

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Martha S Head

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10.1021/JM050362N

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