Background

Fragment-based drug design has emerged as an effective strategy in the pharmaceutical industry to identify small molecule fragments that bind to target proteins. Once potential fragment hits are identified, the process of optimization is essential to improve their binding affinity, selectivity, and ultimately their efficacy as drug candidates. Optimization of fragment hits is a crucial step in the drug discovery process and requires advanced computational methods and expertise. At CD ComputaBio, we offer comprehensive optimization of fragment hits services to support pharmaceutical and biotech companies in accelerating their drug discovery programs.

Overview

Fragment hit optimization is essential to improve the chemical and pharmacological properties of the initial fragment hit, without losing its binding ability to the target protein. CD ComputaBio has developed a set of services that assist in the thorough and systematic optimization of fragment hits through computational biology methods.

Our Services

CD ComputaBio's optimization of fragment hits services include but are not limited to:

Features

Our optimization of fragment hits services provides the following key features:

• Comprehensive computational optimization of fragment hits
• Predictive modeling for structural and pharmacological optimization
• Integration of experimental data for validation and refinement of computational predictions
• Customized services tailored to the specific needs of our clients

Applications

CD ComputaBio’s Optimization of Fragment Hits services finds wide application in drug discovery and development, agrochemical research, and molecular biology. It aids in obtaining a selective, active, and drug-like molecule from the initial fragment hit, thus, accelerating research and discovery processes. Moreover, our optimization of fragment hits services can be applied across various drug discovery projects, including:

• Hit-to-lead optimization
• Structure-based drug design
• Fragment-based de novo design
• Lead compound optimization for chemical probes or drug repurposing

Algorithms

• Our services utilize cutting-edge algorithms and computational tools, including:
• Molecular dynamics simulations
• Quantum mechanics calculations
• Free energy calculations
• Quantitative structure-activity relationship (QSAR) modeling
• Pharmacophore modeling

Sample Requirements

To utilize our service, clients need to provide the target protein structure or its sequence, besides any available information on initial fragment hits. The quality of the data provided will determine the robustness and accuracy of our findings.

Deliverables

Our optimization of fragment hits services offers the following deliverables:

• Detailed report on the optimization process and results
• 3D structures of optimized lead compounds
• Analysis of binding affinity, selectivity, and structure-activity relationships
• Recommendations for further experimental validation and lead compound optimization.

Why Choose Us?

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