Toxtree – Toxtree Module: Protein binding alerts

Structural alerts associated with covalent protein binding.

Available since ToxTree 2.5.4

Developed by IdeaConsult Ltd. Sofia, Bulgaria. SMARTS alerts provided by Steve Enoch and Mark Cronin.

Screenshots: Main screen , Decision tree

Reference

S. J. Enoch, C. M. Ellison, T. W. Schultz & M. T. D. Cronin, A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity,Critical Reviews in Toxicology, 2011, 1-20

For developers

<dependency>
  <groupId>toxtree</groupId>
  <artifactId>toxtree-proteinbinding</artifactId>
  <version>3.1.0</version>
</dependency>

Repository

<repository>
        <id>ambit-releases</id>
        <url>https://nexus.ideaconsult.net/content/repositories/releases</url>
   </repository>