Chemistry Reference
In-Depth Information
[42] Gund P, Wipke WT, Langridge R Computer searching of a molecular structure file for
pharmacophoric patterns. Comput Chem Res Educ Technol, 1974, 3:5-21
[43] Martin YC, Bures MG, Willett P (1990) Searching databases of three-dimensional
structures. In: Lipkowitz K, Boyd D (eds) Reviews in computational chemistry, vol 1.
VCH, Weinheim, pp 213-263
[44] Sheridan RP, Venkataraghavan R. Designing novel nicotinic agonists by searching a
database of molecular shapes. J Comput Aided Mol Des 1987,1:243-256
[45] Lewis RA, Dean PM. Automated site-directed drug design: the formation of molecular
templates in primary structure generation.Proc R Soc Lond B, 1989, 236:141-162
[46] VanDrie JH, Weininger D, Martin YC. ALADDIN: an integrated tool for computer-assisted
molecular design and pharmacophore recognition from geometric, steric, and substructure
searching of three-dimensional molecular structures. J Comput Aided Mol Des 1989,
3:225-240
[47] Bartlett PA, Shea GT, Telfer SJ, Waterman S. CAVEAT: a program to facilitate the
structure-derived design of biologically active molecules. In: Roberts SM (ed) Molecular
recognition in chemical and biological problems, vol 78. Spec Publ R Soc Chem,
Cambridge. 1989, pp 182-196
[48] Lauri G, Bartlett PA. CAVEAT: a program to facilitate the design of organic molecules. J
Comput Aided Mol Des. 1994, 8:51-66
[49] Carhart RE, Smith DH, Gray NAB, Nourse JG, Djerassi C. GENOA: a computer program
for structure elucidation utilizing overlapping and alternative substructures. J Org Chem.
1981, 46: 1708-1718.
[50] Wise M, Cramer RD, Smith D, Exman I. Progress in three- dimensional drug design: the
use of real time color graphics and computer postulation of bioactive molecules in
DYLOMMS.In:Dearden JC (ed) Quantitative approaches to drug design. Elsevier,
Amsterdam, 1983. pp 145-146
[51] Goodford PJ. A computational procedure for determining energetically favorable binding
sites on biologically important macromolecules. J Med Chem. 1995, 28:849-857
[52] Nishibata Y, Itai A. Automatic creation of drug candidate structures based on receptor
structure. Starting point for artificial lead generation. Tetrahedron 1991, 47:8985-8990
[53] Nishibata Y, Itai A. Confirmation of usefulness of a structure construction program based
on three-dimensional receptor structure for rational lead generation. J Med Chem. 1993, 36:
2921-2928
[54] Bohm HJ. The computer program LUDI: a new method for the de novo design of enzyme
inhibitors. J Comput Aided Mol Des. 1992, 6:61-78
[55] Bohm HJ. LUDI: rule-based automatic design of new substituents for enzyme inhibitor
leads. J Comput Aided Mol Des, 1992, 6:593-606
[56 ] Loving K, Alberts I, Sherman W. Computational approaches for fragment-based and de
novo design. Curr Top Med Chem. 2010, 10:14-32
[57]
Hartenfeller M, Schneider G. Enabling future drug discovery by de novo design. WIREs
Comp Mol Sci. 2011, 1:742-759
[58]
Schneider G, Fechner U. Computer-based de novo design of drug-like molecules. Nat Rev
Drug Discov. 2005, 4:649-663
[59]
Reutlinger M, Guba W, Martin RE, Alanine AI, Hoffmann T, Klenner A, Hiss JA,
Schneider P, Schneider G. Neighborhood-preserving visualization of adaptive structure-
Search WWH ::




Custom Search