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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

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: 1J3I

Title: Wild-type Plasmodium falciparum dihydrofolate reductase-thymidylate synthase (PfDHFR-TS) complexed with WR99210, NADPH, and dUMP

Functional Class: Oxidoreductase Transferase

Primary citation: Yuvaniyama, J.,Chitnumsub, P.,Kamchonwongpaisan, S.,Vanichtanankul, J.,Sirawaraporn, W.,Taylor, P.,Walkinshaw, M.D.,Yuthavong, Y. Insights into antifolate resistance from malarial DHFR-TS structures. NAT.STRUCT.BIOL. v10 pp.357-365, 2003

Abstract Title: Insights into antifolate resistance from malarial DHFR-TS structures.

Keywords: (1j3i:a,, Chain, 6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-, Research, Synthase,, 1,6-dihydro-1,3,5-triazine-2,4-diamine, Molecular, Sandwich, Glycine, Enzyme, Synthase/dcmp, One-carbon, Drug, Synthase, Compound, Non-u.s., Antagonists, Proteins, Parasite, Activity, Dihydro-nicotinamide-adenine-dinucleotide, Protein, Falciparum, Reductase-thymidylate, Domain, 1j3id0, Folic, Resistance, 2'-deoxyuridine, Malaria, Synthase;, Synthase,, Complexes, D1j3id_, Dihydrofolate, Reductase, Dehydrogenase, Biosynthesis, 1j3ic0, Chain, Tetrahydrofolate, Multienzyme, Falciparum), 5'-monophosphate, Dtmp, Gov't, Alignment, Amino, (a/b), Support, Conformation, 1j3ib0, Reductases, Reductase,, Plasmodium, Models, (a+b), (plasmodium, Beta, Thymidylate, Data, Metabolism, D1j3ib_, Reductase-, Animals, Dihydrofolate, 2-layer, Nadph, Thymidylate, Hydroxymethylase, Conserved, D1j3ic_, Homology, 3-layer(aba), (1j3i:c,, Alpha, Subunit, Bifunctional, Beta, Phosphate, Nucleotide, 1j3ia0, Sequence, Synthase, D1j3ia_, Acid, Designing a ligand - a potential drug candidate, Interact specifically, Selected molecular target, Predict, In-vitro, Estimation, Determinate, Simulator, Lab, Bound, Small molecules faciliate, Modeling, Molecular modelling, Camm, Determination, Perform, Assisted, Computer assisted aided rational drug design, Structure based prediction, Estimate, Binds, 3d models, Coordinates, Measure, In-silico, Mechanisms, Advances, Inhibits, Inhibited, Bio, Biochem, Computational, Altered, Predicted values, Properties, Calculated, Appropriate, Scope, Set, Computing, Blocking, Docked, Virtual screening, Inhibiting, Native, Natural, Computational drug discovery technology, Automated, Limit, Automatic,