Concept of Scaffold Hopping

The concept of "scaffold hopping" originated in computational chemistry and virtual screening of compounds. It refers to the search for compounds with similar activity but different core structures. In addition to activity, other molecular properties can be considered. Thus, the goal of skeleton hopping is to identify structurally diverse compounds that are similar in activity/property space. Modifications or substitutions of core structures can be attempted based on chemical knowledge, but searching for skeleton leaps requires a computational framework. Scaffold extracted from active compounds can exhibit a wide range of structural relationships from chemically very similar scaffolds to other structure-independent scaffold.

Our Services

Scaffold Identification and Analysis

• We perform scaffold analysis to identify potential starting points for scaffold hopping. By analyzing existing stents and their properties, we can narrow our focus to relevant molecular frameworks suitable for further exploration.
• Our experts perform rigorous data mining and screening of known stents from a wide range of literature, patents, and databases to ensure a comprehensive analysis that provides you with the most appropriate starting point for stent hopping.

Scaffold Hopping and Derivative Generation

We utilize advanced algorithms and computational tools to meticulously generate novel derivatives from identified scaffolds. Our team uses a combination of in silico techniques, molecular modeling and cheminformatics to generate high quality derivatives with improved pharmacological properties.

Computational analysis and optimization

Computational analysis and optimization were performed to ensure the viability and potency of the generated derivatives. Through virtual screening, molecular docking, and quantitative structure-activity relationship (QSAR) modeling, we prioritize compounds with the highest binding affinity and gain insight into their potential activity.

Algorithm

Using advanced computational methods, including machine learning, molecular modeling, and molecular dynamics simulations, our algorithms intelligently navigate the vast chemical space to identify structurally diverse but pharmacologically relevant compounds. By integrating data from different sources and applying predictive models, our algorithms facilitate rapid and systematic exploration of novel chemical scaffolds, thereby significantly reducing the time and resources required for lead compound optimization.

Applications

• Kinase inhibitors: Identifying kinase inhibitor scaffolds could help develop targeted therapies for cancer and other diseases.
• GPCR Regulators: By exploring structurally diverse compounds, we help develop G protein-coupled receptor (GPCR) modulators associated with various diseases.
• Protein-Protein Interaction Inhibitors: Scaffold-hopping technology enables the discovery of compounds that disrupt specific protein-protein interactions, making them potential targets for therapeutic intervention.

Sample Requirements

Our "scaffold hopping" service is designed to accommodate a wide range of molecular targets and compound classes. To initiate the process, we require detailed information about the target of interest, including:

Deliverables

• Generation of scaffold hopping compounds
• Binding affinity prediction results
• physicochemical properties
• Molecular interactions within the target binding site

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