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Which target can explain the observed biological and clinical evidences?

A deep knowledge about the molecular targets of a compound is essential to capitalize on its full potential and avoid pitfalls in clinical studies. Anaxomics helps you understand the whole target profile of the drugs in your pipeline with a combination of structure-based and systems biology approaches.

With the emergence of a molecular target-based paradigm in the pharmaceutical industry, acquiring knowledge of a compound's target profile has become an essential first step in drug discovery. A deep comprehension of drugs' molecular site of action allows you to maximize the value of your discoveries by evaluating potential new indications, anticipating adverse events and avoiding pitfalls in clinical trials.

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

In short, we employ various chemical modelling approaches to identify potential targets and off-targets of a compound. Later, we filter and rank the results from these techniques with our proprietary Therapeutic Performance Mapping System (TPMS), so that only those that may explain clinical and preclinical observations remain.


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

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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

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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

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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

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  • Díaz-Beyá, M., M. García-Fortes, R. Valls, L. Artigas, M. T. Gómez-Casares, P. Montesinos, F. Sánchez-Guijo, M. Coma, M. Vendranes and J. Martínez-López (2022). A Systems Biology- and Machine Learning-Based Study to Unravel Potential Therapeutic Mechanisms of Midostaurin as a Multitarget Therapy on FLT3-Mutated AML. BioMedInformatics. 2(3): p. 375-397.
    DOI: 10.3390/biomedinformatics2030024
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