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Quantum Drug hit identification tool
Drug Hit Identification Tool calculates the IC50 (Kd, Ki, pKd) value of any protein-ligand complex, docks a small-molecule in the active site of a protein and performs screening a library of compounds against a target-protein or DNA/RNA. Hit Identification Tool consists of three modules: The IC50 module, 2) Ligand Docking and 3) Library Screening modules. Drug Hit Identification Tool can run both in Windows and Linux environments.
Hit Identification overview brochure
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Title: X-RAY INDUCED REDUCTION OF HORSERADISH PEROXIDASE C1A COMPOUND III (11-22% DOSE) |
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Functional Class: Oxidoreductase Primary citation: Berglund, G.I.,Carlsson, G.H.,Smith, A.T.,Szoke, H.,Henriksen, A.,Hajdu, J. The catalytic pathway of horseradish peroxidase at high resolution. Nature v417 pp.463-468, 2002 |
Abstract Title: The catalytic pathway of horseradish peroxidase at high resolution.
Keywords: Peroxidase;, Domain, Armoracia, Acetate, Crystallization, Support, Protoporphyrin, Research, Containing, Calcium, Horseradish, 1h5ea2, Catalysis, Rusticana, Rusticana), Plant, Molecular, Models, Heme-dependent, Conformation, Bundle, Ccp-like, Peroxidase, X-rays, Oxygen, Protein, Alpha, Iron, (1h5e:a), Oxidative, Alpha, D1h5ea_, Response, 1h5ea1, Stress, Non-u.s., Orthogonal, Proteins, Oxidoreductase, Peroxidases, Peroxidase, Oxidation-reduction, Activity, Peroxidase,, Mainly, Peroxidase, Crystallography, Gov't, (armoracia, X-ray, Desriptors, Training set, In silico, Studies, Development, Assessment, Scoring function, Low-frequency normal modes, Degrees of freedom, Geometry refinement (optimization), Investigation, Computation of lowest-frequency modes of, Binding energy prediction, Conformational flexibility, Pharmacophore, Three-dimensional quantitative structure activity relationship methods, Conformational analysis, Profiling, ,
