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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: SOLUTION STRUCTURE OF A NONPOLAR, NON HYDROGEN BONDED BASE PAIR SURROGATE IN DNA. |
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Functional Class: DNA Primary citation: Guckian, K.M.,Krugh, T.R.,Kool, E.T. Solution Structure of a Nonpolar, Non-Hydrogen-Bonded Base Pair Surrogate in DNA J.Am.Chem.Soc. v122 pp.6841-6847, 2000 |
Keywords: Synthetic, 5'-d(*gp*gp*tp*ap*ap*cp*(mbz)p*ap*tp*gp*cp*g)-, (1eek:1), 5'-d(*cp*gp*cp*ap*tp*(dft)p*gp*tp*tp*ap*cp*c)-, Construct, (1eek:2), 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, ,
