Indranil R. Bardhan, Sugato Bagchi, et al.
JMIS
A methodology aimed at improving the accuracy of current docking-scoring procedures is proposed, and validated through detailed tests of its performance in predicting the activity of HIV-1 protease inhibitors. This methodology is based on molecular dynamics simulations using a force field whose effective charges are refined by means of a novel procedure that relies on quantum-mechanical calculations and preserves the internal consistency of the parameterization scheme. © Springer 2005.
Indranil R. Bardhan, Sugato Bagchi, et al.
JMIS
Renu Tewari, Richard P. King, et al.
IS&T/SPIE Electronic Imaging 1996
Sonia Cafieri, Jon Lee, et al.
Journal of Global Optimization
John M. Boyer, Charles F. Wiecha
DocEng 2009