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Structure-based Drug Design is an Essential Tool for Quicker and More Cost-Efficient Lead Discovery

publication date: Dec 12, 2022
author/source: Alfa Chemistry


Structure-based drug screening and ligand binding mode analysis have become key elements in the calculation process of modern drug development.

As an active player in the chemical industry, Alfa Chemistry decided to combine the power of computational chemistry with drug design and synthesis. This move aims to largely enhance the overall drug discovery efficiency and open up new possibilities for the pharmaceutical industry. Fairly recently, the company launched a series of structure-based drug design (SBDD) services, showing capabilities in virtual screening, flexible target sampling, skeleton transitions, de novo design, and more.

The abundance of studies on genomics and proteomics presents hundreds of new targets and opportunities for drug discovery attempts. However, it is very labor-intensive to process such “big data”. Hence, computational chemistry makes its debut, serving as an essential tool to discover lead compounds more swiftly and less expensively.  

“With the aid of artificial intelligence and AI-based sophisticated machine learning technology, data processing has become much easier, which greatly eases burdens for researchers,” said a senior scientist from Alfa Chemistry. “Through structure-based drug design, a drug candidate compound can be identified, whose structure will be further designed and optimized to suit future clinical testing. Usually, there are four phases throughout the drug discovery process, that is, the discovery phase, the development phase, the clinical trial phase, and the registry phase. Structure-based drug design plays a pivotal role in the discovery phase and development phase.”


Highlights of Alfa Chemistry’s structure-based drug design services

  • A variety of skeleton transition methods are used to generate new patented compound sets with improved properties
  • Utilizing the solute and solvation energy to optimize the binding affinity, thus predicting the natural binding mode of compounds
  • Remarkably cost-efficient while holding promise for future research


The following SBDD techniques are available at Alfa Chemistry

  • Molecular docking
  • Crystal structure prediction
  • Homology modeling
  • Structure-based virtual screening
  • MD simulation
  • Quantum mechanics (QM) calculation
  • Fragment-based drug design (FBDD)


Among all computational techniques, structure-based virtual screening (SBVS), molecular docking, and molecular dynamics (MD) simulations are the most common strategies used in SBDD.


About Alfa Chemistry

Always putting customers’ needs first, Alfa Chemistry has been intensifying its efforts to further enrich product and service portfolios. As an experienced service provider in chemical synthesis, Alfa Chemistry manages to strengthen the power of computational chemistry in drug discovery endeavors. In addition to the possession of a powerful team of experts in multiple disciplines, such as chemistry, biology, mathematics, crystallography, and pharmacology, the company is also committed to incorporating novel and advanced algorithms into its high-quality services, such as drug design and computer-aided chemical drug synthesis, meeting diverse scientific needs.


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