An evaluation of the implementation of the Cramer classification scheme in the Toxtree software

By Grace Patlewicz, Nina Jeliazkova, R. Safford, Andrew Paul Worth, B. Aleksiev. SAR and QSAR in environmental research (Print), 2008

437 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Health, Toxicology and Mutagenesis, Small Animals

View Paper: https://www.semanticscholar.org/paper/10ea2af8394e3db4f5fe70f9835ddceca7ea88be

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. David B. Ascher
2. Douglas E. V. Pires
3. Rohan Gupta
4. Devesh Srivastava
5. Mehar Sahu
6. S. Tiwari
7. R. K. Ambasta
8. Tom L. Blundell

Citations in the corpus

• Artificial intelligence to deep learning: machine intelligence approach for drug discovery (2021, methodology): “For this different web-based tools have been developed such as LimTox (http:// limtox. bioin fo. cnio. es/) [321], pkCSM (http:// biosig. unime lb. edu. au/ pkcsm/) [322], admetSAR (http:// lmmd. ecust. edu. cn/ admet sar2/) [323], and Toxtree (http:// toxtr ee. sourc eforge. net/) [324].”
• Comparison of Cramer classification between Toxtree, the OECD QSAR Toolbox and expert judgment. (2015, background): “These discrepancies could be due to technical problems such as bugs or interpretation of the rules (Lapenna and Worth, 2011; Patlewicz et al., 2008).”
• pkCSM: Predicting Small-Molecule Pharmacokinetic and Toxicity Properties Using Graph-Based Signatures (2015, background): “Fluorine atom Count Integer Toxicophore [1-36]c Binary vector Pharmacophore countd Integer vector a Topological polar surface area(23).”