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Ligand design structure-based

Gubernator K, Bohm HI, editors. Structure-based ligand design (Vol. 6 of Mannhold R, Kubinyi H, Timmerman H, editors. Methods and Principles in Medicinal Chemistry). Weinheim Wiley-VCH, 1998. [Pg.414]

Radmer, R J. Kollman, P.A., The application of three approximate free energy calculations methods to structure based ligand design trypsin and its complex with inhibitors., J. Comput. Aided Mol. Des. 1998,12, 215-227... [Pg.457]

Joseph-McCarthy D. Computational approaches to structure-based ligand design. Pharmacol Ther 1999 84 179-91. [Pg.78]

Klaus Gubernator and Hans-Ioachim Bohm, Structure-Based Ligand Design, VCH, Weinheim, 1998. [Pg.350]

Kollman PA (1998) Recent advances in structure-based ligand design using molecular mechanics and monte carlo methods, Pharm Res, 15 368-370... [Pg.329]

Bohm, H.J. Computational tools for structure-based ligand design. Prog. Biophys. Molec. Biol., 1996, 66,197-210. [Pg.172]

Figure 2.6 Dorzolamide 16, a topically active carbonic anhydrase inhibitor, resulted from a structure-based ligand design it is used for the treatment of glaucoma. Sulfaguanidine 17 inhibits thyroid hormone biosynthesis. A phenylog of sulfanilamide 11 (Figure 2.4), dapsone 18, is used for the treatment of leprosy. Figure 2.6 Dorzolamide 16, a topically active carbonic anhydrase inhibitor, resulted from a structure-based ligand design it is used for the treatment of glaucoma. Sulfaguanidine 17 inhibits thyroid hormone biosynthesis. A phenylog of sulfanilamide 11 (Figure 2.4), dapsone 18, is used for the treatment of leprosy.
An exponentially growing number of 3D protein structures is available in the public domain. Consequently, the number of projects relying on structural information has increased, and structure-based ligand design is nowadays routinely carried out at all major pharmaceutical companies. The amount of structural knowledge is so large that automated methods are needed to make full use of it. [Pg.42]

The previous volume of our series. Volume 17, included a chapter on the use of docking for discovery of pharmaceutically interesting ligands. Employed in structure-based ligand design, docking requires a... [Pg.358]

Gubernator K, Bohm H (1997) Structure-based ligand design. In Mannhold R, Krogsgarrd Larsen P, Timmerman H (eds) Methods and principles in medicinal chemistry, vol 6. Wiley, Weinheim... [Pg.83]

K. Gubernator and H.-J. Bohm, Eds., Structure-Based Ligand Design, Wiley-VCH, Wein-heim, Germany, 1998. [Pg.776]

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