Certara offers predictive science and informatics solutions that enable cross-disciplinary and translational approaches to drug development.

Molecular Modeling and Simulation


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Identify and Address Safety Issues Earlier in the Drug Discovery Process (recorded webcast)

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Identify and address safety issues earlier in the drug discovery process

Nearly half of drug candidates entering into pre-clinical development will be lost due to lack of safety. PredictFX™ is a modeling and simulation suite that provides improved opportunities to identify, monitor, and address safety issues earlier in the process by predicting the off-target pharmacology and associated side effect profile of a drug lead compound from its 2D chemical structure.

Using PredictFX, scientists engaged at any stage of the drug discovery and development process can identify safety risks, thus better managing attrition. Based on off-target predictions, chemistry efforts can be focused and targeted on the areas with the best chance of success in pre-clinical and clinical safety, and biological and safety evaluation can be focused on the areas of greatest risk.

Scientists can easily enhance predictive safety models further with PredictFX by incorporating in-house chemical and biological data to ensure that models cover their company’s proprietary chemistry, and that poor compounds are recognized early, reducing attrition effects in the pre-clinical safety stage.

Additionally, PredictFX can be used in the context of drug repurposing to identify new therapeutic applications for a failed development candidate, thus rescuing lost investment.

About PredictFX

The PredictFX suite considers drug selectivity and safety from multiple viewpoints, revealing the relationships between the chemical structure, the pharmacological profile, and the resultant side effect profile.  The PredictFX suite consists of two (2) modules, which, when used together, these modules can be used to predict the link between side effects and target profile:

  • PFX-One: From a 2D chemical structure, predicts the profile of affinities against a panel of biological targets.
  • PFX-Two: From a 2D chemical structure, predicts the profile of side effects.


Key Benefits


Key Benefits

  • Identify potential safety risks much earlier in discovery or development phase
  • Focus chemistry efforts on areas with the best chance of pre-clinical and clinical safety
  • Enhance predictive models by easily incorporating proprietary in-house data
  • Predict a wide variety of off-target biological activities
  • Rescue lost investment by Identifying a new therapeutic application for a failed development candidate
  • Integrates into in-house IT/IS systems so that any scientist can make off-target predictions
  • Developed at Chemotargets S.L. by Jordi Mestres and colleagues, leaders in predictive safety

System Requirements

PredictFX is supported for Red Hat Enterprise Linux 5 and 6, and requires OpenBabel v2.2.+ to be installed as a prerequisite.