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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: Acetylcholinesterase |
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Functional Class: Hydrolase Primary citation: Raves, M.L.,Giles, K.,Schrag, J.D.,Schmid, M.F.,Phillips Jr., G.N.,Wah, C.,Howard, A.J.,Silman, I.,Sussman, J.L. Quaternary Structure of Tetrameric Acetylcholinesterase Structure and Function of Cholinesterases and Related Proteins, 1998 |
Keywords: Acetylcholine, (a/b), Electricus, Catabolism, Electric, Alpha/beta-hydrolases, (acetylcholinesterase), Cholinesterase, (1eea:a), D1eeaa_, Acetylcholinesterase-like, Acetylcholinesterase, Electrophorus, Cleft, Beta, Alpha, (electrophorus, Protein, Synaptic, Acetylcholinesterase, Proteins, Electricus), Activity, Calculation of the ki, Competitive and noncompetitive inhibitors, Designing a ligand, Potential drug candidate, Interact specifically, Selected molecular target, Predict, In-vitro, Estimation, Determinate, Simulator, Lab, Bound small molecules, Facilitate, 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,
