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[180] Lauri G, Bartlett PA. CAVEAT: A program to facilitate the design of organic molecules. J
Comput Aided Mol Des 1994, 8:51-66.
[181] Tschinke V, Cohen NC. The NEWLEAD program: A new method for the design of
candidate structures from pharmacophoric hypotheses. J Med Chem. 1993,36:3863-3870.
[182] Miranker A, Karplus M. An automated method for dynamic ligand design. Proteins
1995,23:472-490.
[183] Stahl M, Todorov NP, James T, Mauser H, Boehm HJ, Dean PM. A validation study on the
practical use of automated de novo design. J Comput Aided Mol Des 2002, 16:459-478.
[184] Dey F, Caflisch A. Fragment-based de novo ligand design by multiobjective evolutionary
optimization. J Chem Inf Model 2008, 48:679-690.
[185] Majeux N, Scarsi M, Apostolakis J, Ehrhardt C, Caflisch A. Exhaustive docking of
molecular fragments with electrostatic solvation. Proteins 1999, 7:88-105.
[186] Ji H, Stanton BZ, Igarashi J, Li H, Martasek P, Roman LJ, Poulos TL, Silverman RB.
Minimal pharmacophoric elements and fragment hopping, an approach directed at
molecular diversity and isozyme selectivity. Design of selective neuronal nitric oxide
synthase inhibitors. J Am Chem Soc 2008, 130:3900-3914.
[187] Ji H, Li H, Martasek P, Roman LJ, Poulos TL, Silverman RB. Discovery of highly potent
and selective inhibitors of neuronal nitric oxide synthase by fragment hopping. JMedChem
2009, 52:779-797.
[188] Yuan Y, Pei J, Lai L. LigBuilder 2: A practical de novo drug design approach. J Chem Inf
Model 2011, 51:1083-1091.
[189] Wang R, Gao Y, Lai L. A multi-purpose program for structure-based drug design. J Mol
Model 2000, 6:498-516.
[190] Boda K, Seidel T, Gasteiger J. Structure and reaction based evaluation of synthetic
accessibility. J Comput Aided Mol Des 2007, 21:311-325.
[191] Meunier B. Hybrid molecules with a dual mode of action: Dream or reality? Acc Chem Res
2008, 41:69-77.
[192] Viegas-Junior C, Danuello A, da Silva Bolzani V, Barreiro EJ, Fraga CA.Molecular
hybridization: A useful tool in the design of new drug prototypes. Curr Med Chem 2007,
14:1829-1852.
[193] Pierce AC, Rao G, Bemis GW. BREED: Generating novel inhibitors through hybridization
of known ligands. Application to CDK2, p38, and HIV protease. J Med Chem 2004,
47:2768-2775.
[194] Li Y, Zhao Y, Liu Z, Wang R. Automatic tailoring and transplanting: A practical method
that makes virtual screening more useful. J Chem Inf Model. 2011,51:1474-1491.
[195] Nisius B, Rester U. Fragment shuffling: An automated workflow for three-dimensional
fragmentbased ligand design. J Chem Inf Model. 2009, 49:1211-1222.
[196] Moriaud F, Doppelt-Azeroual O, Martin L, Oguievetskaia K, Koch K, Vorotyntsev A,
Adcock SA, Delfaud F. Computational fragment-based approach at PDB scale by protein
local similarity. J Chem Inf Model. 2009, 49:280-294.
[197] Doppelt O, Moriaud F, Bornot A, de Brevern AG. Functional annotation strategy for
protein structures. Bioinformation 2007,1:357-359.
[198] Jambon M, Andrieu O, Combet C, Deleage G, Delfaud F, Geourjon C. The SuMo server:
3D search for protein functional sites. Bioinformatics 2005, 21:3929-3930.
[199] Schneider G, Neidhart W, Giller T, Schmid G. “Scaffold-Hopping” by topological
pharmacophore search: A contribution to virtual screening. Angew Chem Int Ed Engl 1999,
38:2894-2896.
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