Screening of bioactive target by non-computing methods is a challenging and costly process. In order to be more cost-effective and time-saving, Creative Biolabs provides you in silico method for target screening. Our world class computer-based technique also offers a potential avenue for the exploration of compound-target interactions, biochemical mechanisms, as well as for the investigation of drug repurposing.
A typical virtual screening method is used to seek inhibitors that can be developed into drug candidates. It docks and scores thousands of small molecules against a specific protein target to identify molecules that most likely binding to a specific protein target and affect the protein's activity.
Figure 1. In silico analogies to the experimental target fishing approach of affinity chromatography. (Jenkins et al. 2006)
Creative Biolabs reverses the paradigm of finding compounds for targets to finding targets for compounds. In our virtual target screening method, we screen one orphan compound or a library of small drug-like molecules against databases composed of 1,500 proteins or your customized protein library to identify those proteins with which the molecular could potentially interact. Technologies of chemical similarity searching, data mining, machine learning, panel docking, and bioactivity spectral analysis are often applicated in this program to computationally identify target class. Various method options guarantee to confirm targets with high accuracy. Prediction accuracy can reach up to 91.1% from the top 3 speculations on a subset of high-potency compounds from our database.
Our in silico target prediction platform can be used for both structure-based target prediction and ligand-based target prediction. No matter we have the knowledge of the compound's structure or we just have the knowledge of bioactivities from the ligand side, our methods can be applied to finding the right targets. In this case, we can not only contribute to predicting the protein targets of a molecule but also constructing how molecular ligands interact with desired targets. Our ligand-based platform offers possibilities for elucidating compound-targets interactions.
Graphic tools are also developed and embedded for the visualization of the targets. A myriad of new tools and algorithms have been developed to help analyze and visualize the complex data. Potential collaborators of target compound are easily searched by our visualization platform, and it can experimentally validate the predicted biological target(s) or off-target(s).
Specific advantages of our in silico target prediction service:
We believe our in silico target prediction service will be a valuable tool for many projects. For more detailed information, please feel free to contact us or directly sent us an inquiry.
Reference
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