We have participated in the CSAR 2012 Benchmark Exercise in order to test our newly developed docking (Blur Dock) and scoring (LISA2) method. We have prospectively submitted our predicted top poses and binding affinity ranking results. Conformations generated from all possible bond rotations, molecular rotations and translational movements based on a starting ligand pose are evaluated by our scoring method. The best possible conformations are further refined until binding affinity convergence. The details of our docking and scoring algorithms will be discussed as well as their performance in the CSAR competition.

Ligand interaction scoring algorithm (LISA) and CSAR

244th National Meeting (2012)

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