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Items: 1 to 20 of 107

1.

De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks.

Schneider G, Lee ML, Stahl M, Schneider P.

J Comput Aided Mol Des. 2000 Jul;14(5):487-94.

PMID:
10896320
2.

The concept of template-based de novo design from drug-derived molecular fragments and its application to TAR RNA.

Schüller A, Suhartono M, Fechner U, Tanrikulu Y, Breitung S, Scheffer U, Göbel MW, Schneider G.

J Comput Aided Mol Des. 2008 Feb;22(2):59-68. Epub 2007 Dec 7.

PMID:
18064402
3.

Flux (1): a virtual synthesis scheme for fragment-based de novo design.

Fechner U, Schneider G.

J Chem Inf Model. 2006 Mar-Apr;46(2):699-707.

PMID:
16563000
4.

Flux (2): comparison of molecular mutation and crossover operators for ligand-based de novo design.

Fechner U, Schneider G.

J Chem Inf Model. 2007 Mar-Apr;47(2):656-67. Epub 2007 Feb 23.

PMID:
17315990
5.

Concept of combinatorial de novo design of drug-like molecules by particle swarm optimization.

Hartenfeller M, Proschak E, Schüller A, Schneider G.

Chem Biol Drug Des. 2008 Jul;72(1):16-26. doi: 10.1111/j.1747-0285.2008.00672.x. Epub 2008 Jun 13.

PMID:
18564216
6.

Ring system-based chemical graph generation for de novo molecular design.

Miyao T, Kaneko H, Funatsu K.

J Comput Aided Mol Des. 2016 May;30(5):425-46. doi: 10.1007/s10822-016-9916-1. Epub 2016 Jun 14.

PMID:
27299746
7.

Modern computational chemistry and drug discovery: structure generating programs.

Bohacek RS, McMartin C.

Curr Opin Chem Biol. 1997 Aug;1(2):157-61. Review.

PMID:
9667851
8.

Genetic algorithm for the design of molecules with desired properties.

Kamphausen S, Höltge N, Wirsching F, Morys-Wortmann C, Riester D, Goetz R, Thürk M, Schwienhorst A.

J Comput Aided Mol Des. 2002 Aug-Sep;16(8-9):551-67.

PMID:
12602950
9.
10.

Synergy between combinatorial chemistry and de novo design.

Leach AR, Bryce RA, Robinson AJ.

J Mol Graph Model. 2000 Aug-Oct;18(4-5):358-67, 526.

PMID:
11143555
11.

Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas.

Masek BB, Baker DS, Dorfman RJ, DuBrucq K, Francis VC, Nagy S, Richey BL, Soltanshahi F.

J Chem Inf Model. 2016 Apr 25;56(4):605-20. doi: 10.1021/acs.jcim.5b00697. Epub 2016 Apr 14.

PMID:
27031173
12.

Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.

Schneider G, Geppert T, Hartenfeller M, Reisen F, Klenner A, Reutlinger M, Hähnke V, Hiss JA, Zettl H, Keppner S, Spänkuch B, Schneider P.

Future Med Chem. 2011 Mar;3(4):415-24. doi: 10.4155/fmc.11.8.

PMID:
21452978
13.

Concepts and applications of "natural computing" techniques in de novo drug and peptide design.

Hiss JA, Hartenfeller M, Schneider G.

Curr Pharm Des. 2010 May;16(15):1656-65. Review.

PMID:
20222857
14.

De novo drug design using multiobjective evolutionary graphs.

Nicolaou CA, Apostolakis J, Pattichis CS.

J Chem Inf Model. 2009 Feb;49(2):295-307. doi: 10.1021/ci800308h.

PMID:
19434831
15.

DOGS: reaction-driven de novo design of bioactive compounds.

Hartenfeller M, Zettl H, Walter M, Rupp M, Reisen F, Proschak E, Weggen S, Stark H, Schneider G.

PLoS Comput Biol. 2012;8(2):e1002380. doi: 10.1371/journal.pcbi.1002380. Epub 2012 Feb 16.

16.
17.

Scaffold-hopping potential of fragment-based de novo design: the chances and limits of variation.

Krueger BA, Dietrich A, Baringhaus KH, Schneider G.

Comb Chem High Throughput Screen. 2009 May;12(4):383-96. Review.

PMID:
19442066
18.

[In Silico Drug Design Using an Evolutionary Algorithm and Compound Database].

Kawai K, Takahashi Y.

Yakugaku Zasshi. 2016;136(1):107-12. doi: 10.1248/yakushi.15-00230-3. Review. Japanese.

19.

Fragment-based similarity searching with infinite color space.

Gunera J, Kolb P.

J Comput Chem. 2015 Aug 5;36(21):1597-608. doi: 10.1002/jcc.23974. Epub 2015 Jun 29.

PMID:
26119231
20.

De novo design by pharmacophore-based searches in fragment spaces.

Lippert T, Schulz-Gasch T, Roche O, Guba W, Rarey M.

J Comput Aided Mol Des. 2011 Oct;25(10):931-45. doi: 10.1007/s10822-011-9473-6. Epub 2011 Sep 16.

PMID:
21922280

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