Aurora's design of the most successful drugs: Sustiva (Efavirenz)

Efavirenz (brand names Sustiva® and Stocrin® ) is non-nucleoside reverse transcriptase inhibitor (NNRTI) and is used as part of highly active antiretroviral therapy for the treatment of a HIV-1. Marketed by Bristol-Myers Squibb total sales were USD 0.17 billion in 2005.

Sustiva (Efavirenz)

The following figure shows superposition of sustiva calculated by Aurora's software and determined in the X-ray structure (cyan). (Docking of sustiva on 3D structure model of HIV-1 reverse transcriptase).

Superposition of sustiva in x-ray structure and calculated by QUANTUM

Comparison of experimental and calculated data for the free binding energies and RMSD (Root Mean Squared Deviation) of the complex.

PDB id *	Eexp,kJ/M	Ecalc,kJ/M	RMSD
1IKV	-36.82	-33.5	1.04

* PDB id is a unique 4-character code for each entry in the Protein Data Bank. The first character must be a number between 1 and 9, and the remaining three characters can be letters or numbers

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