Wolber et al. created multiple pharmacophore models based on the protein crystal structures of STI-571 and its homologs (1iep, 1fpu, 1opj). The LigandScout software can be used to merge the pharmacophore models. As shown in the figure, the resulting pharmacophore model contains 4 hydrophobic aromatic groups, 2 aliphatic hydrophobic groups, 2 hydrogen bond donor groups, 1 hydrogen bond acceptor group, and 8 repulsion groups volume group.
The structural information of protein receptors is known, but there is no active ligand. In this case, the putative pharmacophore model can be constructed by analyzing the chemical nature of the target binding site. There are several different calculation methods that can directly convert the 3D atomic structure of the protein binding site into a pharmacophore model. The interactive graphics of the de novo drug design tool LUDI can be used to create pharmacophore queries. HS-Pharm is a knowledge-based method that uses machine learning algorithms to determine the priority of the most interesting interacting atoms and generate interaction maps within the binding sites. The interaction diagram is then converted to pharmacophore characteristics.
|Project Name||Receptor-based Pharmacophore Model Service|
|Samples requirement||Our pharmacophore model service requires you to provide specific drug screening requirements.|
|Timeline||Decide according to your needs.|
|Deliverables||We provide you with raw data and calculation result analysis service.|
Our pharmacological model validation service is to screen the PDB database based on the pharmacophore model. The database contains 2765 drug-like compounds. The screening results of the PDB database indicate that the pharmacophore can find all STI-571 structures without false positive results.
By screening the Maybridge database, the database contains 59 million compounds. Finally, an active compound was obtained.
Figure 3. Pharmacophore model.
CD ComputaBio offers a corresponding receptor-based pharmacophore model service. Our receptor-based pharmacophore model service you with accurate approximations of real molecular behaviors, and have proven to be very useful in understanding the biochemical basis of physiological events at different stages of drug development, even in different fields such as materials science. Our team of experts can provide up to one millisecond of simulation time for the system you choose, so you do not have to worry about technical issues. We can also analyze these results for you. CD ComputaBio team has been working in this field for more than ten years and has published his findings in top scientific journals.