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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

Quantum Receptor Based molecular modeling technology is applicable to any resolved 3D macromolecule structure. You can order our molecular docking and virtual screening services based on molecular structure indicated below or purchase Quantum software to do docking study and other research in-house:

PDB ID: 1ESS

Title: STEROID TETHERED DNA, NMR, MINIMIZED AVERAGE STRUCTURE

Functional Class: DNA

Primary citation: Denisov, A.Y.,Sandstrom, A.,Maltseva, T.V.,Pyshnyi, D.V.,Ivanova, E.M.,Zarytova, V.F.,Chattopadhyaya, J. The NMR structure of estrone (Es)-tethered tandem DNA duplex: [d(5'pCAGCp3')-Es] + [Es-d(5'pTCCA3')]: d(5'pTGGAGCTG3'). J.Biomol.Struct.Dyn. v15 pp.499-516, 1997

Abstract Title: The NMR structure of estrone (Es)-tethered tandem DNA duplex: [d(5'pCAGCp3')-Es] + [Es-d(5'pTCCA3')]: d(5'pTGGAGCTG3').

Keywords: Synthetic, Nuclear, Support, (1ess:b), Conformation, Non-u.s., (5'-d(p*tp*cp*cp*a)-3'), Molecular, (5'-d(p*tp*gp*gp*ap*gp*cp*tp*g)-3'), Models, Ribose, Estrone, Construct, (5'-d(p*cp*ap*gp*c)-3'), Biomolecular, Protons, Heating, (1ess:c), Oligonucleotides, (1ess:a), Resonance, Research, Magnetic, Nucleic, O3-phosphonoestrone, Protein, Acid, Gov't, Designing a ligand - a potential drug candidate, Interact specifically, Selected molecular target, Predict, In-vitro, Estimation, Determinate, Simulator, Lab, Bound, Small molecules faciliate, Modeling, Molecular modelling, Camm, Determination, Perform, Assisted, Computer assisted aided rational drug design, Structure based prediction, Estimate, Binds, 3d models, Coordinates, Measure, In-silico, Mechanisms, Advances, Inhibits, Inhibited, Bio, Biochem, Computational, Altered, Predicted values, Properties, Calculated, Appropriate, Scope, Set, Computing, Blocking, Docked, Virtual screening, Inhibiting, Native, Natural, Computational drug discovery technology, Automated, Limit, Automatic,