We are aware of many bioinformatics open source tools like AUTODOCK, Smina for drug discovery through structure based virtual screening.

I was wondering if there are validated bioinformatics tools for predicting the synthetic reaction for the identified compound.

On browsing literature, I came across ReactPRED(1)

But again, I have not heard about this tool a lot. What are the tools available for predicting synthetic reaction for identified drugs in both open source and paid?


By synthetic reaction, I am referring to the synthesis reaction of the compound. The tool should be suggesting the synthesis reaction for synthesizing the identified compound.

  1. Tadi Venkata Sivakumar, Varun Giri, Jin Hwan Park, Tae Yong Kim, Anirban Bhaduri, ReactPRED: a tool to predict and analyze biochemical reactions, Bioinformatics, Volume 32, Issue 22, 15 November 2016, Pages 3522–3524, https://doi.org/10.1093/bioinformatics/btw491
  • $\begingroup$ Also I wanted to highlight that a tool for such an important requirement may not actually exist $\endgroup$ – Praveen Kumar-M May 15 '20 at 7:54

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