The pharmacophore model utilizes the molecular topological similarity and the functional similarity of the groups, applying the concept of bioisosterism to make the model more reliable. If only the similarity of the shapes between the compounds is considered, the prediction of the binding mode will most likely be inaccurate. If the molecular pharmacophore characteristics (hydrogen bond acceptor, hydrogen bond donor) are taken into account, this problem can be solved.
ComputaBio can offer you with Pharmacophore fingerprint services. Although molecules are 3D entities, pharmacophores represent a collection of features that reduce molecules to 2D or 3D levels. The pharmacophore fingerprint is an extension of this concept and annotates a molecule as a unique data string. Each ligand lists all possible three-point or four-point pharmacophore characteristics. Calculation of the distance between feature points in the junction point (topological fingerprint), the generated fingerprint is a frequency character string describing possible combinations of predetermined positions within the character string. Pharmacophore fingerprints can be used to analyze the similarity between molecules or between molecular libraries. Alternatively, fingerprint models can be used to analyze common elements of active ligands to identify key contributing features of biological functions.
If the target structure and all its ligands are unknown, pharmacophore modeling is more difficult. In fact, considering the large number of available protein structures and potential compound formulas is to better model pharmacophores in order to effectively cover the chemical space in any search process. We can provide you with customized services.
|Project Name||Pharmacophore model service without protein structure and without ligand structure|
|Samples requirements||Our pharmacophore model construction service requires you to provide specific drug construction requirements.|
|Detection cycle||Decide according to your needs.|
|Service including||We provide you with raw data and calculation result analysis service.|
ComputaBio is a professional and efficient team. The team has more than 40% of employees with master degree, doctor degree and above. Treating customers' projects ComputaBio is racing against time, mission must be reached, efficient and timely delivery of tasks, customer satisfaction and trust. If you have drug design needs, please feel free to contact us.