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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: HDBT inhibited Yeast Cytochrome bc1 Complex |
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Functional Class: Oxidoreductase Primary citation: Palsdottir, H.,Lojero, C.G.,Trumpower, B.L.,Hunte, C. Structure of the yeast cytochrome bc1 complex with a hydroxyquinone anion Qo site inhibitor bound J.Biol.Chem. v278 pp.31303-31311, 2003 |
Abstract Title: Structure of the yeast cytochrome bc1 complex with a hydroxyquinone anion Qo site inhibitor bound.
Keywords: D1p84g_, Cytochromes, Chain, Luxs/mpp-like, Mpp-like, Research, Subunit,, Phospholipids, D1p84e1, Oxidoreductase/electron, D1p84d1, D1p84d2, Sandwich, Immunoglobulins, 1p84k0, 1,4-diol, Other, 1p84c0, Helix, Protein), (mus, Complex,, (1p84:k), (vl), X-ray, Cytochrome, Four-helical, 1p84e2, 1p84e1, Heme, Electron, Immunoglobulin, Cluster, Non-u.s., Cerevisiae, Beta-sandwich, (1p84:b), (1p84:j), 1p84j0, Binding, Iron-sulphur, 1p84b2, 1p84b1, Activity, Oxidoreductase, Protein, Mouse, Transport, Heavy, Domain, 1p84d1, 1p84d2, Proteins, Ubiquinol-cytochrome, Ubiquinone-binding, Complex;, (1p84:d), Bc1-, D1p84k_, (non-heme, Immunoglobulin-like, Yeast, Transport, D1p84f_, Cerevisiae), Non-heme, Containing, D1p84e2, 3-layer, (ubiquinol-, Domain,, D1p84h_, Cell, 5-heptyl-6-hydroxy-1,3-benzothiazole-4,7-, Membrane, Metallohydrolase, Helix-, Interfaces, Heavy, Musculus, Reductase, 1,2-diacyl-sn-glycero-3-phosphocholine, Coiled-coils, Light, U.s., 1,2-diacyl-glycerol-3-sn-phosphate, (1p84:c), Helix, (antibody, (inorganic), N-terminal, Crystallography, Tertiary, Chain, D1p84i_, Region, Carrier, Water-soluble, Saccharomyces, Specificity, Domains, 5-(3,7,11,15,19,23-hexamethyl-tetracosa-2,6,10,14,18,22-, Gov't, D1p84a2, D1p84a1, Cardiolipin, Reductase),, Hairpins, Iron-sulfur, Hydrogen, Support, Qp-c, Sites, 1p84f0, Variable, Up-down, Mitochondrial, Membrane, (1p84:f), Yeast, Proteolysis, 1p84h0, 'rieske'-like, D1p84j_, Di-heme, Iron-sulfur, (a+b), Bundle, Beta, Musculus),, (vh), Reductase), Thiazoles, 2-layer, Envelope, Transmembrane, Fe2/s2, (isp), (1p84:a), Kappa, Mainly, Undecyl-maltoside, Involved, Bonding, Complex, Iron, Metalloendopeptidase, D1p84c1, Oxidoreductase, D1p84c2, Anchor, Transport, Alpha-helices, (1p84:g), Hexaenyl)-2,3-dimethoxy-6-methyl-benzene-, Protoporphyrin, Binding, Rieske, Surface, Cluster, 1,2-diacyl-sn-glycero-3-phosphoethanolamine, C-terminal, Substrate, Protein, Subunit, Cytochrome, 1p84i0, Transport,, D1p84b2, Orthogonal, Dione, Transmembrane, Single, (saccharomyces, 1p84a2, Electron, Complex, (1p84:i), Alpha, Ubiquinol-cytochrome-c, Subunit, Structure, 1p84a1, Ubiquinone, Bundle, Ubiquinol, Beta, Domain-like), H156, Alpha, Core, Domain/subunit, 1p84g0, (1p84:e), Light, D1p84b1, Competitive, Peptides, Heme-binding, Mitochondrial, Baker's, P.h.s., Fv-fragment, Oxidation-reduction, Linear scaling, Quantum mechanics, Quantitative structure/activity relationship, Receptor are scored, Hierarchical filter, Genetic algorithm for protein-ligand docking, 3d-qsar technique, Qm/mm, Structure-based rational drug design, Knowledge based, Rule-based expert system predictions of drug candidates, Discovery informatics, Solutions for computational chemists, Computational chemistry software, High-throuput virtual screening, High throughput discovery, Ligand receptor based docking, Framework consisting of a network of atoms with interconnecting bonds ligand-receptor binding free energies, Analyser, Calculator, Estimator, Molecular analysis, 3d molecular model building software, Predictions computational methods van der waals, Web based, Molecular simulations, Computational out-sourcing, Molecular design, Contract research services, Hit generation, Three dimensional, Htos, Lead discovery, Lead generation, Drug discovery tool, Drug discovery platform, Novel drug candidates, Peptide, Structure based drug design, Research, De-novo, Force fields, Pipeline, Dft, Hartree-fock, Proprietary computational technology, Quantum methods, Cutting-edge technology, Build new leads, Proprietary tools for structure based drug design,
