Structure-based Pharmacophores Modeling and Screening

Pharmacophore approaches have become one of the major tools in drug discovery after the past century’s development. Various ligand-based and structure-based methods have been developed for improved pharmacophore modeling and have been successfully and extensively applied in virtual screening, de novo design, and lead optimization. Creative Biolabs is dedicated to establishing the most exquisite service platform for our clients and our one-stop pharmacophores modeling and screening services can provide comprehensive technical support to advance our clients’ projects.

Introduction to Pharmacophore Modeling and Screening

A pharmacophore model can be established either in a ligand-based manner, by superposing a set of active molecules and extracting common chemical features that are essential for their bioactivity, or in a structure-based manner, by probing possible interaction points between the macromolecular target and ligands. Pharmacophore approaches have been used extensively in virtual screening, de novo design and other applications such as lead optimization and multitarget drug design.

Ligand-based Pharmacophore Modeling

Currently available ligand- and structure-based pharmacophore modeling methods have been successfully used in virtual screening to retrieve novel compounds as potential leads in the drug discovery process.

One of the first ligand-based methods is quantitative structure-activity relationship (QSAR) modeling which attempts to derive a correlation between the physicochemical and structural properties of the ligands and their biological functions and potency. The basic hypothesis of QSAR modeling is that the two- (2D-QSAR) and three-dimensional (3D-QSAR) properties of a set of ligands can be used to build a statistical model of the biological activity which can then be used to predict activities of new compounds.
Another ligand-based approach is a similar method, a simple and computationally inexpensive method to retrieve compounds with similar characteristics to known ligands.

Structure-based Pharmacophore Modeling

Structure-based pharmacophores are derived from the structure of the protein target by investigating all possible interaction sites in a protein cavity. Potentially important interaction sites are identified using either energy-based or geometry-based methods and translated into pharmacophore features. Docking is a well-established structure-based method to investigate the binding mode of small molecules into protein pockets and a large number of algorithms and scoring functions to assess the protein-ligand interactions are currently in use.

Fig.1 The full framework of pharmacophore architecture.

Services

The remaining challenge in drug development is not to find hits, but is to advance them into lead compounds by predicting their metabolism and adverse effects. By combining structure- and ligand-based methods, scientists are able to address this challenge and to enhance the accuracy and performance of current modeling techniques. We can provide the above two pharmacophore modeling and screening approaches to meet customers’ specific requirements.

Creative Biolabs has focused on the development of in silico pharmacology for years, we whole-heartedly cooperate with you to accomplish our shared goals. Our team provides you with outstanding support and meets your specific needs with a professional technology platform. If you are interested in our services, please contact us for more details.

All listed services and products are For Research Use Only. Do Not use in any diagnostic or therapeutic applications.

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