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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: DIMERIC SOLUTION STRUCTURE OF THE CYCLIC OCTAMER CD(CATTCATT) |
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Functional Class: DNA Primary citation: Escaja, N.,Pedroso, E.,Rico, M.,Gonzalez, C. Dimeric Solution Structure of Two Cyclic Octamers: Four-Stranded DNA Structures Stabilized by A:T:A:T and G:C:G:C J.Am.Chem.Soc. v122 pp.12732-12742, 2000 |
Keywords: Synthetic, Construct, (1eu6:a,, Cyclic, D(cattcatt), Oligonucleotide, 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, ,
