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..."similarity searching", "scaffold hopping", "shape tanimoto", "fingerprint methods" among other names. vHTS is complementary to de novo design programs, which build molecules in situ.

...[scaffold hopping]]. Failing that, you can still fall back on experimental methods, including [[high throughput screening]] and [[crystallographic fragment sc

those programs and methods related to docking a ligand in a receptor. A been to develop methods which are both rapid and reasonably accurate.

We limit the discussion in this section to only those programs and methods related to docking a ligand in a receptor. A typical receptor might be an e ...ry consideration in the design of our docking programs has been to develop methods which are both rapid and reasonably accurate. These programs can be separat

...d, D.J. and Sheridan, R.P. FLOG -A system to select quasi-flexible ligands complementary to a receptor of known three-dimensional structure. J. Comput. Aided Mol. D ...z, I. D. Estimation of Absolute Free Energies of Hydration Using Continuum Methods: Accuracy of Partial Charge Models and Optimization of Nonpolar Contributio