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Anaxomics has developed an innovative method to identify drug molecular targets that starts from biological evidence arising from in vitro and in vivo experiments. This knowledge is integrated into our proprietary in silico technology using both systems biology and structural approaches to optimize and refine the target identification.


Anaxomics has developed an integrative strategy for new target discovery that combines the latest advances in systems biology with structure-based techniques. Our combined approach allows pharmaceutical and biotechnological companies to fully understand the target profile of the compounds under development or already in the market.

Molecular modelling...

Anaxomics integrates state-of-the-art scientific knowledge with various chemical modelling approaches to identify potential targets and off-targets of a compound.

Chemo-centric approach

  1. Identify structures chemically similar to my compound
  2. Find the targets of the similar structures
  3. Those targets will also likely be my targets

Read more about it here

Target-centric approach

  1. Identify known targets of the compound under study
  2. Find what other proteins are similar to my known target
  3. Similar proteins will likely be my targets

Read more about it here

Docking approach

  1. Use chemo- and target-centric approaches to identify potential targets
  2. Conduct docking tests with my compound and these proteins
  3. Proteins that interact with my compound will likely be targets

Read more about it here

Molecular Dynamics

  1. Simulate protein flexibility
  2. Elucidate all the possible conformers that proteins can adopt in the cell
  3. Use them in docking or target-centric experiments

Read more about it here

The strategies outlined above are applied depending on the available information about the drug under study. Thus, if the 3D structure of its known targets has been characterized, a target-centric approach can be undertaken, whereas the chemo-centric approach is only applicable when similar compounds exist. Docking can be employed to screen the potential drug targets identified by other techniques or as an independent procedure to test which proteins interact with the drug and may be identified as targets. Molecular dynamics is a necessary step before performing any exercise involving protein structure.

... meets systems biology

Besides chemical modelling, Anaxomics employs the Therapeutic Performance Mapping System (TPMS) technology to filter and rank the results from the techniques listed above.

TPMS integrates data from clinical and preclinical studies about the drug in mathematical models that have been designed in agreement with the currently available biological knowledge. Then, the system calculates the probability of each of the predicted targets and off-targets causing the clinical and physiological manifestations observed in studies. Through this analysis, Anaxomics is able to identify the most plausible target on the basis of biological, physiological and clinical criteria.


In summary, this mixed strategy combining structural, biological and clinical information about the compound under study allows us to characterize its target and off-target profile with a high degree of certainty. For more information, please read our White Paper.

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