Format
Sort by
Items per page

Send to

Choose Destination

Links from PubMed

Items: 1 to 20 of 107

1.

Compound acquisition and prioritization algorithm for constructing structurally diverse compound libraries.

Ma C, Lazo JS, Xie XQ.

ACS Comb Sci. 2011 May 9;13(3):223-31. doi: 10.1021/co100033m. Epub 2011 Apr 18.

2.

Diverging DOS strategy using an allene-containing tryptophan scaffold and a library design that maximizes biologically relevant chemical space while minimizing the number of compounds.

Painter TO, Wang L, Majumder S, Xie XQ, Brummond KM.

ACS Comb Sci. 2011 Mar 14;13(2):166-74. doi: 10.1021/co100052s. Epub 2011 Feb 18.

3.

Design of a compound screening collection for use in high throughput screening.

Harper G, Pickett SD, Green DV.

Comb Chem High Throughput Screen. 2004 Feb;7(1):63-70.

PMID:
14965262
4.

Rational principles of compound selection for combinatorial library design.

Tropsha A, Zheng W.

Comb Chem High Throughput Screen. 2002 Mar;5(2):111-23.

PMID:
11966420
5.

Library fingerprints: a novel approach to the screening of virtual libraries.

Klon AE, Diller DJ.

J Chem Inf Model. 2007 Jul-Aug;47(4):1354-65. Epub 2007 Jun 27.

PMID:
17595072
6.

How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space.

Koutsoukas A, Paricharak S, Galloway WR, Spring DR, Ijzerman AP, Glen RC, Marcus D, Bender A.

J Chem Inf Model. 2014 Jan 27;54(1):230-42. doi: 10.1021/ci400469u. Epub 2013 Dec 13.

PMID:
24289493
7.

Data mining a small molecule drug screening representative subset from NIH PubChem.

Xie XQ, Chen JZ.

J Chem Inf Model. 2008 Mar;48(3):465-75. doi: 10.1021/ci700193u. Epub 2008 Feb 27.

PMID:
18302356
8.

Novel algorithms for the optimization of molecular diversity of combinatorial libraries.

Waldman M, Li H, Hassan M.

J Mol Graph Model. 2000 Aug-Oct;18(4-5):412-26, 533-6.

PMID:
11143559
10.
11.
12.
13.

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
14.

A reliable computational workflow for the selection of optimal screening libraries.

Gilad Y, Nadassy K, Senderowitz H.

J Cheminform. 2015 Dec 11;7:61. doi: 10.1186/s13321-015-0108-0. eCollection 2015.

15.

Chemoinformatics - similarity and diversity in chemical libraries.

Willett P.

Curr Opin Biotechnol. 2000 Feb;11(1):85-8. Review.

PMID:
10679335
16.

Assessing the scaffold diversity of screening libraries.

Krier M, Bret G, Rognan D.

J Chem Inf Model. 2006 Mar-Apr;46(2):512-24.

PMID:
16562979
17.

Molecular descriptors in chemoinformatics, computational combinatorial chemistry, and virtual screening.

Xue L, Bajorath J.

Comb Chem High Throughput Screen. 2000 Oct;3(5):363-72. Review.

PMID:
11032954
18.

A cluster-based strategy for assessing the overlap between large chemical libraries and its application to a recent acquisition.

Engels MF, Gibbs AC, Jaeger EP, Verbinnen D, Lobanov VS, Agrafiotis DK.

J Chem Inf Model. 2006 Nov-Dec;46(6):2651-60.

PMID:
17125205
19.

Plate-based diversity selection based on empirical HTS data to enhance the number of hits and their chemical diversity.

Sukuru SC, Jenkins JL, Beckwith RE, Scheiber J, Bender A, Mikhailov D, Davies JW, Glick M.

J Biomol Screen. 2009 Jul;14(6):690-9. doi: 10.1177/1087057109335678. Epub 2009 Jun 16.

PMID:
19531667
20.

Adaptive combinatorial design of focused compound libraries.

Schneider G, Schüller A.

Methods Mol Biol. 2009;572:135-47. doi: 10.1007/978-1-60761-244-5_8.

PMID:
20694689

Supplemental Content

Support Center