QuantumLead homepage Services

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 IC50 (Kd, Ki, pKd) value calctulation, IC50 Prediction, molecular docking software, new inhibitor, docked ligand, molecular interaction analysis techniques, molecular simulation, Software for protein - ligand IC50 values prediction, receptor based protein ligand flexible docking, computational protein binding assay -Prediction of inhibition- IC50 predictor-activity research

Quantum Receptor Based molecular modeling technology is applicable to any resolved 3D macromolecule structure. You can order our molecular docking and virtual screening services based on molecular structure indicated below or purchase Quantum software to do docking study and other research in-house:


PDB ID: 1J1Q

Title: Structure of Pokeweed Antiviral Protein from Seeds (PAP-S1)

Functional Class: Hydrolase

Primary citation: Watanabe, K.,Sato, E.,Honjo, E.,Motoshima, H.,Kurokawa, H.,Mikami, B.,Monzingo, A.F.,Robertus, J.D.,Fujii, H.,Hidaka, A. Crystal Structure of Pokweed Antiviral Protein from Seeds (PAP-S1) at 1.8 Angstrom Resolution To be published

Keywords: 1j1qa2, Domain, Rrna, Americana, (phytolacca, N-acetyl-d-glucosamine, Ribosome, 3-layer(aba), Ricin, Cytotoxins, N-glycosylase, Protein, Structures, Plant, Sandwich, Subunit);, Phytolacca, (a+b), American, Negative, Pokeweed, Regulation, Alpha, Secondary, D1j1qa_, 1j1qa1, Irregular, Beta, Americana), Biosynthesis, Beta, (1j1q:a), Inactivating, Pokeweed, Subunit),, Proteins, Subunit),, (rip), Activity, Antiviral, Machinery, Predictive powers, Simulation, Accuracy, Dissociation constant ligand docking, Optimize ligand alignments in torsional space, Performance, Kd, Relative selectivity associated, Confirmed, Yielded, Nanomolar, Correlation, Known, Cadd, Experimental, Comparison, Binding constant, Protein-ligand complexes, Proof of concept, Average, Absolute, Error, Kj/mol; relative error, Rmsd, Applications, Technology developers. platform, Range, Outstanding, Pkd, Molar, Dissolution, Dissociation constant, Pk receptor, Ab-initio first principals chemoinformatics, Sar, Pharmacological studies, Multigrid methods, Local optimization, Identification of low energy, Temperature, Nmol, Entropy contribution, Deactivate, Linear scaling, Quantum mechanics, Quantitative structure/activity relationship, Receptor are scored, Hierarchical filter, Genetic algorithm for protein-ligand docking,


Home
Hit identification
Physicochemical properties prediction
ADME prediction
Toxicity prediction
Selectivity
Antibodies: Humanization and Optimization
Protein Modeling. Discovery
Protein Modeling: HERG binding
Protein Modeling: Albumin binding
Out-licensing. Drug Discovery Products
 
Quantum Pharmaceuticals
 

Design by Netrider.ru 2004 (c) Quantum Pharmaceuticals 2004-2008 Computer Aided Drug Design & ADMET