Aurora's design of the most successful drugs: Nevirapine (Viramune)

Nevirapine, marketed under the trade name Viramune®, is a non-nucleoside reverse transcriptase inhibitor (NNRTI) used to treat HIV-1 infection and AIDS. Viramune had sales of USD 402.6 million in 2003, making it Boehringer's sixth-biggest drug.

Nevirapine (Viramune)

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

Superposition of viramune 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
1S1U	-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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