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Aug 1, 2009 (Vol. 29, No. 14)

Streamlining In Silico Compound Profiling

New Tools Have Applications in Drug Repurposing and Investigation of Off-Target Effects

  • Off-Target Effects

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    Figure 2. A matrix of chemically similar compounds for a hypothetical candidate structure

    As part of the investigation into potential off-target effects, scientists will often compare profiles of compounds similar to a potential drug candidate in order to identify interactions. In this article, we present an example exploring a hypothetical candidate structure to target the H3 receptor.

    To determine other possible targets with which this structure might interact, the researcher needs to perform a chemical similarity search in AurSCOPE knowledge base. Figure 2 shows the matrix of the retrieved chemically similar compounds. Scanning the matrix, one notes that compounds similar to the candidate are indeed active on H3. In addition, two receptors in the sigma family, DAT and 5-HT1A, are also indicated in the matrix as potential off-targets These off-target interactions are all associated with CNS, hallucinogenic, or psychotropic effects.

    In silico profiling, in this case, alerted scientists to a potential off-target concern with the candidate compound that can be strategically planned for as the candidate progresses through development. Scientists know in advance what effects to test for and can even use the information to modify the candidate to avoid potential off-target effects.

    An array of useful techniques for speeding drug discovery and development decision making lie where chemistry, biology, and informatics converge. The most recent of these techniques is in silico global compound profiling. Armed with profiles that elucidate potential compound activities, mechanism of action, toxicities, or ADME effects, researchers can plan, manage, and conduct more informed and predictive discovery programs. The AurSCOPE GPS and associated AurPROFILER provide a capable datastructure and intuitive interface for exploring this area.



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