AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading - Wikidata - awgldk - TriplyDB

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

http://www.wikidata.org/entity/Q27860652

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Discovering thiamine transporters as targets of chloroquine using a novel functional genomics strategy Prospecting for novel plant-derived molecules of Rauvolfia serpentina as inhibitors of Aldose Reductase, a potent drug target for diabetes and its complications 3D models of MBP, a biologically active metabolite of bisphenol A, in human estrogen receptor α and estrogen receptor β Adsorption of surfactant lipids by single-walled carbon nanotubes in mouse lung upon pharyngeal aspiration Graphene oxide, but not fullerenes, targets immunoproteasomes and suppresses antigen presentation by dendritic cells Biodegradation of single-walled carbon nanotubes by eosinophil peroxidase Dichotomous roles for externalized cardiolipin in extracellular signaling: promotion of phagocytosis and attenuation of innate immunity Graphene oxide attenuates Th2-type immune responses, but augments airway remodeling and hyperresponsiveness in a murine model of asthma Structural re-arrangement and peroxidase activation of cytochrome c by anionic analogues of vitamin E, tocopherol succinate and tocopherol phosphate Dual function of mitochondrial Nm23-H4 protein in phosphotransfer and intermembrane lipid transfer: a cardiolipin-dependent switch Specificity of lipoprotein-associated phospholipase A(2) toward oxidized phosphatidylserines: liquid chromatography-electrospray ionization mass spectrometry characterization of products and computer modeling of interactions Dual acute proinflammatory and antifibrotic pulmonary effects of short palate, lung, and nasal epithelium clone-1 after exposure to carbon nanotubes Inhibition of Chikungunya Virus Replication by 1-[(2-Methylbenzimidazol-1-yl) Methyl]-2-Oxo-Indolin-3-ylidene] Amino] Thiourea(MBZM-N-IBT)Specificity determinants of CYP1B1 estradiol hydroxylation Ligand modulation of the Epstein-Barr virus-induced seven-transmembrane receptor EBI2: identification of a potent and efficacious inverse agonist Chromatin-bound IκBα regulates a subset of polycomb target genes in differentiation and cancer Structural and functional characterization of human peripheral nervous system myelin protein P2 Structure of human PIR1, an atypical dual-specificity phosphatase Structural insights into the catalytic active site and activity of human Nit2/ω-amidase: kinetic assay and molecular dynamics simulation Structural conservation of druggable hot spots in protein-protein interfaces Activity of 3-ketosteroid 9α-hydroxylase (KshAB) indicates cholesterol side chain and ring degradation occur simultaneously in Mycobacterium tuberculosis Genome scanning of Amazonian Plasmodium falciparum shows subtelomeric instability and clindamycin-resistant parasites Computational identification of a transiently open L1/S3 pocket for reactivation of mutant p53 Structure-based discovery of the novel antiviral properties of naproxen against the nucleoprotein of influenza A virus.α-Cyclodextrin dimer complexes of dopamine and levodopa derivatives to assess drug delivery to the central nervous system: ADME and molecular docking studies Abscisic acid regulates inflammation via ligand-binding domain-independent activation of peroxisome proliferator-activated receptor gamma Inhibition and Larvicidal Activity of Phenylpropanoids from Piper sarmentosum on Acetylcholinesterase against Mosquito Vectors and Their Binding Mode of Interaction Identification and Characterization of Novel Broad-Spectrum Inhibitors of the Flavivirus Methyltransferase Computational Approaches to Toll-Like Receptor 4 Modulation Computational approaches in target identification and drug discovery Principles and Overview of Sampling Methods for Modeling Macromolecular Structure and Dynamics Machine-learning scoring functions to improve structure-based binding affinity prediction and virtual screening The relevance of piroxicam for the prevention and treatment of nonmelanoma skin cancer and its precursors Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors Charting a Path to Success in Virtual Screening A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets Modeling enzyme-ligand binding in drug discovery A review of metabolic and enzymatic engineering strategies for designing and optimizing performance of microbial cell factories Vitamin D and the kidney Approaches of targeting Rho GTPases in cancer drug discovery

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P2860

AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading

http://www.wikidata.org/entity/Q27860652

description

2010 nî lūn-bûn

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2010 թուականի Յունուարին հրատարակուած գիտական յօդուած

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2010 թվականի հունվարին հրատարակված գիտական հոդված

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2010年の論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年論文

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2010年论文

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name

AutoDock Vina: Improving the s ...... timization, and multithreading

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AutoDock Vina: Improving the s ...... timization, and multithreading

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AutoDock Vina: Improving the s ...... timization, and multithreading

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AutoDock Vina: Improving the s ...... timization, and multithreading

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AutoDock Vina: Improving the s ...... timization, and multithreading

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AutoDock Vina: Improving the s ...... timization, and multithreading

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AutoDock Vina: Improving the s ...... timization, and multithreading

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Journal of Computational Chemistry

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AutoDock Vina: Improving the s ...... timization, and multithreading

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Arthur J Olson

http://www.w3.org/2001/XMLSchema#string

Oleg Trott

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P2860

Optimization by Simulated Annealing

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

Comparative study of several algorithms for flexible ligand docking.

The statistical-thermodynamic basis for computation of binding affinities: a critical review

The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures.

The PDBbind database: methodologies and updates.

Further development and validation of empirical scoring functions for structure-based binding affinity prediction.

Analysis of HIV wild-type and mutant structures via in silico docking against diverse ligand libraries.

Empirical entropic contributions in computational docking: evaluation in APS reductase complexes.

Ligand configurational entropy and protein binding.

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455-61

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scholarly article

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184045

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10.1002/JCC.21334

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2

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31

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2010-01-30T00:00:00Z

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26269666

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19499576

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3041641

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