The lecture was on the use of pharmacophore
models in drug design research, in which advanced computing is used to search for chemical structures and predict a chosen biological activity.
guided DOS approach developed in this project has the potential to be a general method for rational discovery of PPI modulators.
Furthermore, previous studies of pharmacophore
identification of ABCB1-related drugs have pointed to hydrophobic and hydrogen bond-acceptor interactions as the most likely to be involved in ligand binding to ABCB1 (Ekins et al.
The CanTx strategy is to bring Trx-1 into the clinic in the near-term as a generic treatment for late- stage ovarian cancer, but then to use the Trx pharmacophore
to create a panel of drugs capable of killing ovarian cancer cells with specific genotypes, a further unique feature of this technology platform.
He also developed the Nested Chemical Library[TM] (NCL) technology, based on a knowledge based approach where focused libraries of kinase inhibitors around more than 600 scaffolds are used for hit finding and to generate pharmacophore
The scientists from University of California, San Diego studied the properties of the peptide called catestatin that binds nicotinic acetylcholine receptors found in the nervous system, and developed a pharmacophore
model of its active centers.
In the present study, falcipain-II and falcipain-III have been selected as the targets for designing of novel potent antimalarial drugs for future use with the application of structure-based drug designing approach which includes the application of Lipinski rule of five (16), pharmacophore
modeling, virtual screening and docking simulation.
Their topics include preparing and filtering compound databases for virtual and experimental screening, pharmacophore
models for virtual screening, protein flexibility in structure-based virtual screening, considering water and solvation effects, target-based virtual screening on small-molecule protein binding sites, and fragment-based approaches.
hPXR agonist pharmacophore
models have been shown to possess hydrophobic, hydrogen bond acceptor, and hydrogen bond donor features, a finding consistent with the crystallographic structures of hPXR ligand-receptor complexes (Bachmann et al.
Apigenin, one of the predominant flavonoids in chamomile, was found to competitively inhibit the binding of flunitrazepam, a benzodiazepine derivative, and was fitted into a pharmacophore
model for ligands binding to the GABAA receptor benzodiazepine site.
This assists chemists to make minor changes on the surface of their molecules to abolish hERG affinity, rather than having to make radical changes to major pharmacophore
points that would just as likely damage target affinity.
For example, Accelrys' Discovery Studio DS MedChem Explorer enables researchers to use pharmacophore
models to design templates for lead optimization, 3D database searching and predicting biological activities of compounds--all on a PC.