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DOCK 6: impact of new features and current docking performance. Armstrong, M.
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ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics. Aided Mol. Awale, M. A multi-fingerprint browser for the ZINC database. Nucleic Acids Res. Bender, A. Molecular similarity searching using atom environments, information-based feature selection, and a naive Bayesian classifier.
Bernard, P. Bhattacharjee, B. Identification of proapoptopic, anti-inflammatory, anti- proliferative, anti-invasive and anti-angiogenic targets of essential oils in cardamom by dual reverse virtual screening and binding pose analysis. Asian Pac. Cancer Prev. Comparative reverse screening approach to identify potential anti-neoplastic targets of saffron functional components and binding mode. Discovery Studio Modeling Environment, Release Cai, J. Peptide deformylase is a potential target for anti- Helicobacter pylori drugs: reverse docking, enzymatic assay, and X-ray crystallography validation.
Protein Sci. Carvalho, D. Structural evidence of quercetin multi-target bioactivity: a reverse virtual screening strategy. Tools for in silico target fishing. Methods 71, 98— Chang, D. MEDock: a web server for efficient prediction of ligand binding sites based on a novel optimization algorithm. Chen, H. Discovery of the molecular mechanisms of the novel chalcone-based Magnaporthe oryzae inhibitor C1 using transcriptomic profiling and co-expression network analysis.
Springerplus Chen, J. Pocket v. Chen, S. A potential target of Tanshinone IIA for acute promyelocytic leukemia revealed by inverse docking and drug repurposing. Systematic understanding of the mechanism of salvianolic acid A via computational target fishing. Molecules E Identification of a potential anticancer target of danshensu by inverse docking. Chen, Y.
Zhongguo Zhong Yao Za Zhi 42, — Prediction of potential toxicity and side effect protein targets of a small molecule by a ligand-protein inverse docking approach. Ligand-protein inverse docking and its potential use in the computer search of protein targets of a small molecule. Proteins 43, — Chen, Z. Pharmacophore-based virtual screening versus docking-based virtual screening: a benchmark comparison against eight targets. Acta Pharmacol. Chitrala, K. Computational prediction and analysis of breast cancer targets for 6-methyl-1, 3, 8-trichlorodibenzofuran. Considine, K. Cui, Z. In silico insight into potential anti-Alzheimer's disease mechanisms of Icariin.
Da Matta, C. Novel dialkylphosphorylhydrazones: synthesis, leishmanicidal evaluation and theoretical investigation of the proposed mechanism of action. Das, S. Prediction of anti-Alzheimer's activity of flavonoids targeting acetylcholinesterase in silico. Davis, A.
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The comparative toxicogenomics database: update Desaphy, J. Nucleic Acids Res 43, D—D Deshmukh, D. Identification of potential anti-tumorigenic targets for rosemary components using dual reverse screening approaches. Google Scholar. Di Muzio, E.
DockingApp: a user friendly interface for facilitated docking simulations with AutoDock Vina. Do, Q. Reverse pharmacognosy: identifying biological properties for plants by means of their molecule constituents: application to meranzin.terphi.com/wyhov-what-is.php
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Planta Med. Reverse pharmacognosy: application of selnergy, a new tool for lead discovery. The example of epsilon-viniferin. Drug Discov. Drews, J. Strategic choices facing the pharmaceutical industry: a case for innovation.
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Durant, J. Reoptimization of MDL keys for use in drug discovery. Dutta, S. Molecular docking prediction and in vitro studies elucidate anti-cancer activity of phytoestrogens. Life Sci. El-Wakil, M. Target identification, lead optimization and antitumor evaluation of some new 1,2,4-triazines as c-Met kinase inhibitors. Target fishing and docking studies of the novel derivatives of aryl-aminopyridines with potential anticancer activity.
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Fan, S. Clarifying off-target effects for torcetrapib using network pharmacology and reverse docking approach. BMC Syst. Fang, R. Allergy 70, — Fang, X.