p450 - publications

Predict more p450 - ligand interactions now!

1. J Chem Inf Model. 2012 Apr 17. [Epub ahead of print]

Building a 3D Model of CYP2C9 Inhibition Using the Autocorrelator: An Autonomous
Model Generator.

Lardy M, Lebrun L, Bullard D, Kissinger C, Gobbi A.

In modern day drug discovery campaigns, computational chemists have to be
concerned not only about improving the potency of molecules but also reducing any
off-target ADMET activity. There are a plethora of anti-targets that
computational chemists may have to consider. Fortunately many anti-targets have
crystal structures deposited in the PDB. These structures are immediately useful
to our Autocorrelator: an automated model generator that optimizes variables for
building computational models. This paper describes the use of the Autocorrelator
to construct high quality docking models for cytochrome P450 2C9 (CYP2C9) from
two publicly available crystal structures. Both models result in strong
correlation coefficients (R2 > 0.66) between the predicted and experimental
determined pIC50 values. Results from the two models overlap well with each
other, converging on the same scoring function, deprotonated charge state, and
predicted the binding orientation for our collection of molecules.

PMID: 22509999 [PubMed - as supplied by publisher]