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Structure-based Pharmacophore Modeling

Structure-based pharmacophore modeling has gained significant interest in the last couple of years, as the number of the experimentally determined three-dimensional structure of targets has grown constantly. They are less demanding with respect to computational demands and much more efficient. Creative Biolabs has focused on the development of in silico pharmacology services for many years and has established excellent protein engineering platforms for drug development. We provide a variety of pharmacophore modeling services to meet the diverse needs of our customers.

Introduction to Structure-based Pharmacophore Modeling

Structure-based pharmacophore modeling works directly with the 3D structure of a macromolecular target or a macromolecule ligand complex. The protocol of structure-based pharmacophore modeling involves an analysis of the complementary chemical features of the active sites and their spatial relationships, and a subsequent pharmacophore model assembly with selected features. The structure-based pharmacophore modeling methods can be further classified into two subcategories: macromolecule-ligand-complex based and macromolecule (without ligand) based.


Structure-based pharmacophores modeling and screening. Fig.1 Structure-based pharmacophores modeling and screening.

Services

Structure-based pharmacophore modeling methods are derived from the structure of the protein target by investigating all possible interactions sites in a protein cavity. Potentially important interaction sites are identified using either energy-based or geometry-based methods and translated into pharmacophore features. Structure-based pharmacophores modeling can be used when ligand information is scarce and it is able to describe the entire interaction capability of the protein pocket. These approaches have the advantage that they can not only be used to identify novel active compounds in virtual screening but also for profiling and anti-target modeling to avoid side-effects resulting from the off-target activity. Through their feature representation, pharmacophores allow the identification of structurally novel compounds. We can provide a variety of structure-based pharmacophore modeling approaches to meet customers’ specific requirements.

Creative Biolabs has focused on the development of computational protein design 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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