Calculating and Filtering Service of Compound Properties

CD ComputaBio's data processing and analysis platform can be used to accomplish many tedious and repetitive tasks, especially in chemistry and drug design. For example, some of the necessary processing on the compound database, e.g., desalination, hydrogenation, 3D structure generation, structure optimization, conformation search, property calculation, and structure format conversion, can be achieved quickly by establishing a workflow.

Features

  • Flexible data processing and calculations can be carried out without programming.
  • If the data is updated, just re-run the workflow to complete.
  • Conducive to the team's technical inheritance: someone professional can save the workflow and share it with less experienced colleagues to avoid repeated work and reduce learning costs.

Overall solutions

Read in an SDF format compound database, perform desalination treatment, calculate properties (hydrogen bond acceptor, donor number, oil-water partition coefficient, polar surface area, selectable bond number, molecular weight), filter properties, and output the results to an SDF format file. The entire process is written as the workflow in Figure 1.

Our workflow. Figure 1. Our workflow.

Applications

  • Target prediction.
  • Molecular docking: Download the PDB crystal structure, define the binding site, read in the ligand, and run an AutoDock Vina molecular docking calculation.
  • 3D-QSAR.
  • Pharmacophore generation and virtual screening, etc.
  • Bioactivity data acquisition.

Our services

Project name Calculating and Filtering Service of Compound Properties
Samples requirements Our calculating and filtering service of compound properties requires you to provide specific requirements.
Screening cycle Decide according to your needs.
Service including We provide you with raw data and analysis service.
Price Inquiry

Related Services:

CD ComputaBio' calculating and filtering service of compound properties can significantly increase the hit rate of lead compounds and reduce the cost of later experimental screening. Our services is a personalized and customized innovative scientific research service. Each project needs to be evaluated before the corresponding analysis plan and price can be determined. If you want to know more about service prices or technical details, please feel free to contact us.

* It should be noted that our service is only used for research, not for clinical use.

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