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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 CRUZAIN BOUND TO WRR-99 |
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Functional Class: Hydrolase Primary citation: Brinen, L.S.,Gillmor, S.A.,Fletterick, R.J. Crystal Structure of Cruzain bound to WRR-99 To be Published |
Keywords: Cruzain, Complex, Papain-like, Proteolysis, Cathepsin, Endopeptidase, Cysteine-type, (a+b), (1ewl:a), Beta, 1ewla0, Alpha, Proteinases, D1ewla_, Cruzain, Beta, Cysteine, Amino-2-methylbutane, Trypanosoma, Peptidase, Chain, Proteins, Cruzi, N-[3-carboxy-2-hydroxy-propionyl]-d-homophenylalanyl-, Activity, 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,
