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Items: 1 to 20 of 126

1.

The most common chemical replacements in drug-like compounds.

Sheridan RP.

J Chem Inf Comput Sci. 2002 Jan-Feb;42(1):103-8.

PMID:
11855973
2.

Finding multiactivity substructures by mining databases of drug-like compounds.

Sheridan RP.

J Chem Inf Comput Sci. 2003 May-Jun;43(3):1037-50.

PMID:
12767163
3.

Chemical similarity searches using latent semantic structural indexing (LaSSI) and comparison to TOPOSIM.

Hull RD, Fluder EM, Singh SB, Nachbar RB, Kearsley SK, Sheridan RP.

J Med Chem. 2001 Apr 12;44(8):1185-91.

PMID:
11312918
4.

Drug-like index: a new approach to measure drug-like compounds and their diversity.

Xu J, Stevenson J.

J Chem Inf Comput Sci. 2000 Sep-Oct;40(5):1177-87.

PMID:
11045811
5.

Large-scale exploration of bioisosteric replacements on the basis of matched molecular pairs.

Wassermann AM, Bajorath J.

Future Med Chem. 2011 Mar;3(4):425-36. doi: 10.4155/fmc.10.293.

PMID:
21452979
6.

Similarity metrics for ligands reflecting the similarity of the target proteins.

Schuffenhauer A, Floersheim P, Acklin P, Jacoby E.

J Chem Inf Comput Sci. 2003 Mar-Apr;43(2):391-405.

PMID:
12653501
7.

Managing, profiling and analyzing a library of 2.6 million compounds gathered from 32 chemical providers.

Monge A, Arrault A, Marot C, Morin-Allory L.

Mol Divers. 2006 Aug;10(3):389-403. Epub 2006 Sep 21.

PMID:
17031540
8.

Database diversity assessment: new ideas, concepts, and tools.

Nilakantan R, Bauman N, Haraki KS.

J Comput Aided Mol Des. 1997 Sep;11(5):447-52.

PMID:
9385548
9.

Identification of biological activity profiles using substructural analysis and genetic algorithms.

Gillet VJ, Willett P, Bradshaw J.

J Chem Inf Comput Sci. 1998 Mar-Apr;38(2):165-79.

PMID:
9538517
10.

Drug-motif-based diverse monomer selection: method and application in combinatorial chemistry.

Lewell XQ, Smith R.

J Mol Graph Model. 1997 Feb;15(1):43-8, 55-6.

PMID:
9346822
11.

Chemical information based scaling of molecular descriptors: a universal chemical scale for library design and analysis.

Tounge BA, Pfahler LB, Reynolds CH.

J Chem Inf Comput Sci. 2002 Jul-Aug;42(4):879-84.

PMID:
12132889
12.

Bioisosteric similarity of molecules based on structural alignment and observed chemical replacements in drugs.

Krier M, Hutter MC.

J Chem Inf Model. 2009 May;49(5):1280-97. doi: 10.1021/ci8003418.

PMID:
19402687
13.

A similarity-based data-fusion approach to the visual characterization and comparison of compound databases.

Medina-Franco JL, Maggiora GM, Giulianotti MA, Pinilla C, Houghten RA.

Chem Biol Drug Des. 2007 Nov;70(5):393-412. Epub 2007 Oct 10.

PMID:
17927720
14.

WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry.

Warner DJ, Griffen EJ, St-Gallay SA.

J Chem Inf Model. 2010 Aug 23;50(8):1350-7. doi: 10.1021/ci100084s.

PMID:
20690655
15.

Designing libraries with CNS activity.

Ajay, Bemis GW, Murcko MA.

J Med Chem. 1999 Dec 2;42(24):4942-51.

PMID:
10585204
16.

Simple selection criteria for drug-like chemical matter.

Muegge I, Heald SL, Brittelli D.

J Med Chem. 2001 Jun 7;44(12):1841-6.

PMID:
11384230
17.

Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

Ajay A, Walters WP, Murcko MA.

J Med Chem. 1998 Aug 27;41(18):3314-24.

PMID:
9719583
18.

An integrated database of flavonoids.

Kinoshita T, Lepp Z, Kawai Y, Terao J, Chuman H.

Biofactors. 2006;26(3):179-88.

PMID:
16971749
19.
20.

Toward automated biochemotype annotation for large compound libraries.

Chen X, Liang Y, Xu J.

Mol Divers. 2006 Aug;10(3):495-509. Epub 2006 Sep 12.

PMID:
16967195
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