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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: 1KIR

Title: FV MUTANT Y(A 50)S (VL DOMAIN) OF MOUSE MONOCLONAL ANTIBODY D1.3 COMPLEXED WITH HEN EGG WHITE LYSOZYME

Functional Class: Complex (immunoglobulin/hydrolase)

Primary citation: Fields, B.A.,Goldbaum, F.A.,Dall`Acqua, W.,Malchiodi, E.L.,Cauerhff, A.,Schwarz, F.P.,Ysern, X.,Poljak, R.J.,Mariuzza, R.A. Hydrogen bonding and solvent structure in an antigen-antibody interface. Crystal structures and thermodynamic characterization of three Fv mutants complexed with lysozyme. Biochemistry v35 pp.15494-15503, 1996

Abstract Title: Hydrogen bonding and solvent structure in an antigen-antibody interface. Crystal structures and thermodynamic characterization of three Fv mutants complexed with lysozyme.

Keywords: Proteins, Lysozyme-like, C-type, 1kirb0, Chain, Lysozyme, Wall, (mus, Support, D1.3, Research, Mouse, Non-u.s., Complex, Hydrogen, Immunoglobulin-like, Heavy, Site-directed, Hydrolase, (gallus, Molecular, Cell, Catabolism, 1kirc0, Domain,, Models, Sandwich, (a+b), Immunoglobulins, Beta, Bundle, Muramidase, (1kir:b), Gallus, Alpha, Variable, Beta-sandwich, Antibody, U.s., Musculus),, D1kirb_, 1kira0, Musculus, Calorimetry, Mutagenesis, Region, (1kir:a), Bonding, Antigen-antibody, Lysozyme, Beta, Immunoglobulin, (antibody, Gallus, Variable, Gallus), Kappa, D1kirc_, Cluster, Light, Lysozyme, Orthogonal, Mainly, Extracellular, (1kir:c), D1kira_, X-ray, Activity, Domains, P.h.s., Chicken, Crystallography, Gov't, Region, Monoclonal, Domain-like), 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,