Ligands, de novo design

Boehm H-J. Fragment-based de novo ligand design. Proceedings of the Alfred Benzon Symposium No. 39,1996. p. 402-13. 

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

Shukla RB, Kumar K, Weber R, Zhang X, Tweedle M (1997) Alteration of electronic relaxation in MR contrast agents through de-novo ligand design. Acta Radiol Suppl. 38(S412) 121-123. 

Moon, J.B. and Howe, W.J. Computer design ofbioactive molecules a method for receptor-based de novo ligand design. Proteins Struc., Func., Genet. 1991, 11, 314-328. 

Todorov, N. P., Dean, R. M. (1997) Evaluation of a method for controlling molecular scaffold diversity in de novo ligand design. J Comput Aided Mol Des 11, 175-192. 

Because there are no known leads that bind to the selectivity region of TIM, the design of selective inhibitors is an exercise in de novo ligand design. We tried to... 

Programs for de novo ligand design based on receptor structure... 

Mancera, R. L. (2002) De novo ligand design with explicit water molecules an application to bacterial neuraminidase. J. Comput. Aided Mol. Des. 16,479-499. 

Gillespie, A.M. and White, D.P. (2001) Understanding the steric control of stereoselective olefin binding in cyclopentadienyl complexes of rhenium an application of de novo ligand design. Organometallics, 20, 5149. 

Caflisch, A. and Karplus, M. (1995) Computational combinatorial chemistry for de novo ligand design review and assessment. Persp. Drug Disc. Design, 3, 51. 

Both place c join and incremental construction originated from the area of de novo ligand design.16,85 Moon and Howe90 created the peptide design... 

Methods for treating these problems have emerged from the area of molecular docking and de novo ligand design (see, e.g., Kubinyi158 for an overview on combinatorial docking methods). 

Design of Bioactive Molecules A Method for Receptor-Based De Novo Ligand Design. 

DA Pearlman, MA Murcko (1996) CONCERTS Dynamic Connection of Fragments as an Approach to de Novo Ligand Design, J Med Chem 39(8) 1651—1663... 

Muecko, M.A., An Introduction to de Novo Ligand Design in Practical Application of Computer-Aided Drug Design Char-ifson, P. S. (ed.), Marcel Dekker Inc., New York, 1997. 

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... 

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