Results 211 to 220 of about 251,372 (253)

Fragment Library Design: Using Cheminformatics and Expert Chemists to Fill Gaps in Existing Fragment Libraries

2015
Fragment based screening (FBS) has emerged as a mainstream lead discovery strategy in academia, biotechnology start-ups, and large pharma. As a prerequisite of FBS, a structurally diverse library of fragments is desirable in order to identify chemical matter that will interact with the range of diverse target classes that are prosecuted in contemporary
Peter S, Kutchukian, Sung-Sau, So, Christian, Fischer, Chris L, Waller   +3 more
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Construction of the CSIRO Fragment Library

Australian Journal of Chemistry, 2013
A fundamental component of a successful fragment screening program is a productive fragment library, one that delivers hit fragments with potential for pharmaceutical development. A proprietary fragment library was developed by identifying and extracting subsets of CSIRO’s Compound Collection using two complimentary approaches.
Craig L. Francis, Peter W. Kenny, Olan Dolezal, Simon Saubern, Megan Kruger, G. Paul Savage, Thomas S. Peat, John H. Ryan   +7 more
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Fragmentation of numerical algorithms for parallel subroutines library

The Journal of Supercomputing, 2010
Fragmentation is a well-known method of the parallelization of numerical algorithms and programs. Algorithm fragmentation allows creating fragmented parallel programs that can be executed on parallel computers of different types (multiprocessors and/or multicomputers) and can be dynamically tuned to all the available resources.
Sergey Kireev, Victor E. Malyshkin
openaire   +1 more source

Advances in the design of a multipurpose fragment screening library

Expert Opinion on Drug Discovery, 2013
Fragment-based lead discovery (FBLD) has evolved from an emerging technology to a state-of-the-art approach in drug research. The efficacious use of fragment libraries for the discovery of hits and generation of lead structures has to an increasing extent become implemented both within academia and the pharmaceutical industry but the careful or optimal
Felix, Wilde, Andreas, Link
openaire   +2 more sources

Next‐Generation Sequencing Fragment Library Construction

Current Protocols in Molecular Biology, 2014
AbstractAll current next‐generation sequencing (NGS) platforms and applications require the sequencing library to have specific characteristics: in particular, size, size distribution, and 5′ and 3′ flanking sequences. This unit presents a robust protocol for converting a wide variety of input DNA samples into appropriate NGS libraries and discusses ...
Jessica, Podnar, Heather, Deiderick, Scott, Hunicke-Smith   +2 more
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Enriching screening libraries with bioactive fragment space

Bioorganic & Medicinal Chemistry Letters, 2016
By deconvoluting 238,073 bioactive molecules in the ChEMBL library into extended Murcko ring systems, we identified a set of 2245 ring systems present in at least 10 molecules. These ring systems belong to 2221 clusters by ECFP4 fingerprints with a minimum intracluster similarity of 0.8.
Na Zhang, Hongtao Zhao
openaire   +2 more sources

Derivation and analysis of fragment libraries of protein structures

Proceedings. Fourth IEEE Symposium on Bioinformatics and Bioengineering, 2004
Fragment assembly is attracting intense research interest as a means of predicting protein structure from sequences. Success requires a good library of local structures (i.e. fragments) to serve as building blocks for whole protein reconstruction. Here, we describe a novel two-stage clustering scheme for identifying recurrent local structures and ...
In-Yee Lee, Ta-tsen Soong, Jan-Ming Ho, Ming-Jing Hwang   +3 more
openaire   +1 more source

Construction of a human BcgI DNA fragment library

Gene, 1998
A library made up of 36bp DNA fragments generated by digestion of human DNA with the restriction endonuclease Bcg I has been constructed. It contains 2.5x106 independent clones, representing several times the total human genome which should contain about 400000 such fragments.
S, Saupe, P, Bernard, E, Laurent-Brun, J, Derancourt, G, Roizès   +4 more
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Hole filling and library optimization: Application to commercially available fragment libraries

Bioorganic & Medicinal Chemistry, 2012
Compound libraries comprise an integral component of drug discovery in the pharmaceutical and biotechnology industries. While in-house libraries often contain millions of molecules, this number pales in comparison to the accessible space of drug-like molecules.
Yuling, An, Woody, Sherman, Steven L, Dixon   +2 more
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Fragmentation of Numerical Algorithms for the Parallel Subroutines Library

2009
Fragmentation of the often used numerical algorithms for inclusion into the library of parallel numerical subroutines are considered. Algorithms and programs fragmentation allow to create parallel programs that can be executed on parallel computers of different types (multiprocessors and/or multicomputers) and can be dynamically tuned to all the ...
Victor E. Malyshkin, Sergey B. Sorokin, Ksenia G. Chajuk   +2 more
openaire   +1 more source