You have accessed back-upped version of our site. Please reffer to new home page for a more up-to-date information.
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![]()
|
|
Title: CRYSTAL STRUCTURE OF THE CONSERVED CORE DOMAIN OF VENEZUALAN EQUINE ENCEPHALITIS CAPSID PROTEIN |
|
![]() |
Functional Class: Hydrolase Primary citation: Watowich, S.J.,Xu, Y.,Lemon, A.P.,Weaver, S. CRYSTAL STRUCTURE OF THE CONSERVED CORE DOMAIN OF VENEZUALAN EQUINE ENCEPHALITIS CAPSID PROTEIN To Be Published |
Keywords: Viral, Urea, D1ep5a_, Mainly, Sulfate, 1ep5b2, 1ep5b1, Proteolysis, Venezuelan, Proteases, D1ep5b_, Endopeptidase, Beta, D1ep5c_, Virus, (1ep5:a,, Membrane, Protein, Subunit, Serine, Virus, Serine-type, Barrel, Trypsin-like, Capsid, Equine, Thrombin,, 1ep5c1, 1ep5c2, 1ep5a2, Beta, 1ep5a1, Activity, Proteins, Capsid, Encephalitis, Protein, 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,







