CD ComputaBio, a reliable computational biology service provider located in New York, is always hammering away at research and trials in order to provide customers with access to the latest software, technologies, and expertise at a competitive price and fast turnaround time. The company recently announced the launch of ligand-based pharmacophore model service for scientists to accelerate the drug candidate development process.

Molecular docking technology remains the most popular structure-based drug design method that takes full advantage of protein-ligand interaction information. However, in virtual screening, compared with molecular docking, pharmacophore-based methods show significant advantages in terms of computational cost and accuracy. The docking-based virtual screening method showed a higher false positive rate. Therefore, combining complementary ligand-based methods and receptor-based methods helps to improve the reliability of the method.

Studies have shown that in virtual screening, ligand-based pharmacophore models are very successful in the discovery of new active molecules. In addition, the pharmacophore is also used in the molecular docking procedure to better distinguish the wrong conformation from the correct conformation, thereby improving the success rate of molecular docking.

CD ComputaBio provides Ligandscout for pharmacophore modeling and virtual screening. In addition to structure-based design, it is also good at ligand-based design: starting from a series of compounds with similar binding patterns to identify and identify pharmacophore models. The input file of Ligandscout contains: training set compounds (active compounds, inactive compounds) and test set compounds (active compounds, inactive compounds), training set compounds are used to generate pharmacophore models, test set compounds continue to multi-pharmacophore models scoring, and finally output up to 10 models with scoring.

“Virtual screening can be divided into two methods: receptor-based virtual screening and ligand-based virtual screening. When the structure of the target protein is unknown, a ligand-based virtual screening method can be used to screen the compound database to obtain lead compounds with better activity and new structures,” commented a senior scientist at CD ComputaBio.

“In many cases, ligand-based drug design and structure-based drug design can be used together in the development of drug candidates. CD ComputaBio has organically integrated these technologies into all phases of our clients' drug development programs and has achieved very positive results,” he added.

CD ComputaBio has rich practical experience and core technology in pharmacophore model construction research. In addition to ligand-based pharmacophore model service, it also provides the following services to facilitate your drug development process:

(1)      Pharmacophore Model Service Without Protein Structure and Without Ligand Structure

(2)      Fragment-based Drug Design

(3)      Receptor-based Pharmacophore Model Service

(4)      Multiple Targeting Design

About CD ComputaBio

With years of experience, CD ComputaBio can provide customers with professional computational biology services. Utilizing rich experience and powerful technology in computational science, the company can provide customers with many computational biology analysis services such as molecular dynamics simulation, drug design, virtual screening, quantum chemical calculations, etc.

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Company Name: CD ComputaBio

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Website: https://www.computabio.com/