3. Drug Discovery Strategy
Biological Problem
(Biomedically Relevant Condition or Process)
Primary Sequence Optimal target (s)
Analysis; degree for drug
development
conservation
Therapeutically
(NCBI/Swiss-Prot) FTmap Target Analysis
Chemical probes Number, quality
relevant protein
cluster and distance of
targets
number & quality “hot spots’ Pharmacophore
.
3D Structure identification and
www.pdb.org
PyMol Pharmacophore Model
Generation (LigandScout)
Primary Screening:
Pharmacophore Drug-like Databases
Model (≈ 9.5 million drugs)
(Ligand Scout) Lead-like Database
Further refinement (≈ 1.3 million drugs)
of Pharmacophore
Model
Identification of Top Hits
Secondary Screening
(AutoDock)
Identification of
High Affinity Lead Compounds.
BioAssay Lead (Ranking of binding
Compounds energies)
4. Part 1: Run the Docking Screening
(AutoDock Vina)
11. Conclusion
• Our drug model did not have the same
chemical features as the one generated and
used in the primary screening.
• The initial model can be refined.
Notas del editor
l
Here is the top lead compund obtained in the secondary screening with a binding energy of -10.6.That drug was preveiously known. (comercially available)
Here are the different amino acids that are interacting with the drug.
Model of the drug with the chemical featuresThis was other drug, it wasn’t that different.
