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24. The compounds were constructed using fragment
dictionary of Maestro 7.5 and geometry optimized using
the Optimized Potentials for Liquid Simulations-all atom
(OPLS-AA) force field with the steepest descent followed
by truncated Newton conjugate gradient protocol. Partial
charges were computed using the OPLS-AA force field.
Molecular surfaces were computed using molecular sur-
˚
face option in the Maestro with a probe radius of 1.4 A.