CD ComputaBio, a reliable computational biology service provider located in New York, is always hammering 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 has recently launched 3D-QSAR services for scientists to accelerate the drug development process.

Quantitative structure-activity relationship (QSAR) is a method, by means of mathematical and statistical methods with the help of the physical and chemical properties of molecules or structural parameters, for quantitatively studying the interaction between small organic molecules and biological macromolecules, meanwhile revealing the physiologically related properties of small organic molecules such as absorption, distribution, metabolism, and excretion in organisms.

3D-QSAR introduces the three-dimensional structure information of the drug molecule, which indirectly reflects the non-bonded interaction characteristics between the drug molecule and the macromolecule. Currently, the most widely used 3D-QSAR methods are the comparative molecular field method (CoMFA) and the comparative molecular similarity method (CoMSIA). In recent years, 3D-QSAR methods based on receptors have also been developed. This method introduces receptor structure information, which provides more information than traditional ligand-based 3D-QSAR methods (CoMFA and CoMSIA), and directly reflects the interaction mode between drug molecules and biological macromolecules.

“Through our 3D-QSAR research service, researchers can indirectly obtain the interaction mode between drug molecules and biological macromolecules, so as to make targeted structural modifications or screen out novel emerging compounds. Therefore, it improves the efficacy (activity) or selectivity and the pharmacodynamic properties, reduces the toxicity/carcinogenic and teratogenic potential, and circumvents intellectual property issues. ” Commented Senior Scientist of CD ComputaBio.

The overall solutions provided by CD ComputaBio include:

1. Data mining approach

   Molecule mining techniques are a subset of structured data mining techniques. It predicts molecular substructures using a similarity matrix or an automatic fragmentation scheme. Other methods, such as maximum common subgraph searches or graph kernels, are also available.

2. Matched molecular pair analysis

Typical QSAR models derived from nonlinear machine learning are regarded as a "black box" that fails to provide useful information to medicinal chemists. The concept of matched molecular pair analysis, or prediction driven MMPA, is a relatively new concept that is used in conjunction with a QSAR model to identify activity cliffs.

CD ComputaBio has rich practical experience and core technology in quantitative structure-activity relationship research. In addition to 3D-QSAR service, it also provides the following services to facilitate your drug development process:

1. Structure-based Virtual Screening (SBVS) Service
2. Reverse Virtual Screening
3. 2D-QSAR Service

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.