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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: HUMAN FACTOR XIII, MUTANT W279F ZYMOGEN |
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Functional Class: Transferase Primary citation: Garzon, R.J.,Pratt, K.P.,Bishop, P.D.,Le Trong, I.,Stenkamp, R.E.,Teller, D.C. Tryptophan 279 is Essential for the Transglutaminase Activity of Coagulation Factor XIII: Functional and Structural Characterization To be Published |
Keywords: (homo, Sandwich, Catalytic, Immunoglobulins, N-acetyl-serine, Proteinases, Peptide, Coagulation, Beta-sandwich, Proteins, Fibronectin, Sapiens, Domain, 1ex0a3, 1ex0a2, 1ex0a1, Transglutaminase, Sapiens),, Complex, Factor, Chain, Immunoglobulin-like, D1ex0b3, D1ex0b2, D1ex0b1, Cysteine, D1ex0b4, N-terminal, Chain, Homo, Factor, Domains, (a+b), Xiii, Isozyme, Cross-linking, Xiii,, Beta, 1ex0a4, Xiii;, Type, (1ex0:a,, Mainly, Coagulation, Calcium, D1ex0a2, D1ex0a3, D1ex0a1, D1ex0a4, Alpha, Subunit, Transglutaminase,, Human, Beta, Phosphate, Blood, 1ex0b4, 1ex0b2, 1ex0b3, 1ex0b1, 1,2-propanediol, C-terminal, Linear scaling, Quantum mechanics, Quantitative structure/activity relationship, Receptor are scored, Hierarchical filter, Genetic algorithm for protein-ligand docking, 3d-qsar technique, Qm/mm, Structure-based rational drug design, Knowledge based, Rule-based expert system predictions of drug candidates, Discovery informatics, Solutions for computational chemists, Computational chemistry software, High-throuput virtual screening, High throughput discovery, Ligand receptor based docking, Framework consisting of a network of atoms with interconnecting bonds ligand-receptor binding free energies, Analyser, Calculator, Estimator, Molecular analysis, 3d molecular model building software, Predictions computational methods van der waals, Web based, Molecular simulations, Computational out-sourcing, Molecular design, Contract research services, Hit generation, Three dimensional, Htos, Lead discovery, Lead generation, Drug discovery tool, Drug discovery platform, Novel drug candidates, Peptide, Structure based drug design, Research, De-novo, Force fields, Pipeline, Dft, Hartree-fock, Proprietary computational technology, Quantum methods, Cutting-edge technology, Build new leads, Proprietary tools for structure based drug design,
