Ligand Design Tool

5 A rmsd).30 Looking at the geometrical problem alone, a placement within 

Rational drug design led to the design of new inhibitors of neuraminidase—an enzyme important to replication of influenza virus.280 The 

Although probabilistic predictions are acceptable in virtual screening experiments for lead identification, in lead optimization studies, where only a limited number of compounds is examined, confidence in docked binding modes must be very high. Therefore, the conclusion from the neuraminidase 

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The computer-aided design of potent inhibitors of influenza virus sialidase based on a crystal structure of the enzyme has been described. A combination of manual molecular graphics analysis and the de novo ligand design tool GRID was used to identify modifications to the... 

Since no special ligand design is usually required to dissolve transition metal complexes in ionic liquids, the application of ionic ligands can be an extremely useful tool with which to immobilize the catalyst in the ionic medium. In applications in which the ionic catalyst layer is intensively extracted with a non-miscible solvent (i.e., under the conditions of biphasic catalysis or during product recovery by extraction) it is important to ensure that the amount of catalyst washed from the ionic liquid is extremely low. Full immobilization of the (often quite expensive) transition metal catalyst, combined with the possibility of recycling it, is usually a crucial criterion for the large-scale use of homogeneous catalysis (for more details see Section 5.3.5). 

Bohm HJ. Current computational tools for de novo ligand design. Curr Opin Biotechnol 1996 7 433 436. 

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

Thus, the transition metal catalyzed arylation reactions of amines and alcohols would constitute powerful tools for synthetic chemists. We have been developing practical procedures for the palladium-catalyzed arylation of amines and alcohols with aryl halides or sulfonates. During the course of our investigations [9] as well as those of John Hartwig and co-workers [10] the substrate scope of these transformations has been incrementally expanded. With each cycle of this catalyst improvement process, advances in mechanistic understanding and ligand design have also been made. 

Methods and Tools used in Structure-Based Ligand Design 9... 

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