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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: Crystal Structure of the R103K Mutant of Aspartate Semialdehyde dehydrogenase from Haemophilus influenzae |
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Functional Class: Oxidoreductase Primary citation: Blanco, J.,Moore, R.A.,Faehnle, C.R.,Coe, D.M.,Viola, R.E. The role of substrate-binding groups in the mechanism of aspartate-[beta]-semialdehyde dehydrogenase ACTA CRYSTALLOGR.,SECT.D v60 pp.1388-1395, 2004 |
Keywords: Diaminopimelate, Domain, (a/b), Cytoplasm, (a+b), D1pr3a2, D1pr3a1, Aspartate-semialdehyde, Dehydrogenase-, Activity,, Semialdehyde, Protein, Nadp, Dehydrogenase, Lysine, Glyceraldehyde-3-phosphate, Group, Haemophilus, Bacteria, Rossmann-fold, Acting, Aldehyde, Alpha, Beta-semialdehyde, Amino, Like,, Donors,, Dimerization, (1pr3:a), N-terminal, Binding, Biosynthesis, Beta, Phosphate, Gapdh-like, Acceptor, Acid, Proteins, C-terminal, Metabolism, Influenzae, Nad(p)-binding, Aspartate, Activity, Domains, Oxidoreductase, 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 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, Van der waals, Web based, Molecular simulations, Computational out-sourcing, Molecular design, Contract research services, Hit generation, 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, Computer application tool, The accurate calculation of binding free energy, In-house, Tools for the docking, Screening, And lead optimization procedures, Protein-ligand complex,
