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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: 2.1A X-RAY STRUCTURE OF TOLC: AN INTEGRAL OUTER MEMBRANE PROTEIN AND EFFLUX PUMP COMPONENT FROM ESCHERICHIA COLI |
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Functional Class: Membrane Protein Primary citation: Koronakis, V.,Sharff, A.,Koronakis, E.,Luisi, B.,Hughes, C. Crystal structure of the bacterial membrane protein TolC central to multidrug efflux and protein export. Nature v405 pp.914-919, 2000 |
Abstract Title: Crystal structure of the bacterial membrane protein TolC central to multidrug efflux and protein export.
Keywords: D1ek9c_, Outer, Integral, Support, Coli, Bacterial, Surface, Research, Biological, Membrane, Protein, Molecular, Tolc,, Transport, Outer, Models, Conformation, Cell, Pump, Membrane, Tolc, D1ek9a_, Protein, Data, Escherichia, Structure, D1ek9b_, Outer, Proteins, Membrane, Component, Efflux, (1ek9:a,, Non-u.s., Transporter, Transport, Acid, Tertiary, Sequence, Proteins, Peptides, Cloning, Activity, Protein, Crystallography, Gov't, Bacteria, X-ray, Amino, 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, ,
