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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 STRUCTURE OF THE DNA-ECO RI ENDONUCLEASE COMPLEXES WITH AN R145K MUTATION AT 2.7 A |
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Functional Class: Hydrolase/dna Primary citation: Choi, J.,Kim, Y.,Greene, P.,Hager, P.,Rosenberg, J. M. X-Ray Structure of the DNA-Eco RI Endonuclease Complexes with the ED144 and RK145 Mutations To be Published |
Keywords: Synthetic, 3-layer(aba), Endonuclease;, (a/b), Endonuclease, Endonuclease,, Coli, (1qrh:m), Deoxyribonuclease, Restriction-modification, Type, Sandwich, System, Construct, Beta, Ecori, Alpha, Subunit, 1qrha0, (1qrh:a), Beta, Site-specific, 5'-(tp*cp*gp*cp*gp*ap*ap*tp*tp*cp*gp*cp*g*)-, Endonuclease-like, Restriction, Chain, Endonculease, Proteins, Escherichia, D1qrha_, Activity, Machinery, Predictive powers, Simulation, Accuracy, Dissociation, Constant, Ligand docking, Performance, Kd, Relative selectivity, Associated, Confirmed, Yielded, Van der waals, Nanomolar, Correlation, Known, Cadd, Experimental, Comparison, Binding constant, Protein-ligand complexes, Proof of concept, Average, Absolute, Error, Kj/mol, Relative error, Rmsd, Applications, Technology developers, Platform, Range, Outstanding, Pkd, Molar, Dissolution, Dissociation constant, Pk, Receptor, Ab-initio, First principals chemoinformatics, Sar and pharmacological studies, Multigrid methods, Local optimization, Identification of low energy, Temperature, Nmol, Entropy contribution, Discativate,
