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Drug discovery: A question of library design

Philip J. Hajduk, Warren R. J. D. Galloway, David R. Spring
<span title="2011-02-03">2011</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/drfdii35rzaibj3aml5uhvr5xm" style="color: black;">Nature</a> </i> &nbsp;
Hajduk A question of library design Two approaches have emerged for creating libraries of compounds for use in biological screening assays for drug discoveryfragment-based ligand design and diversity-oriented  ...  B oth fragment-based screening (FBS) and diversity-oriented synthesis (DOS) grew out of the recognition 15 years ago that the libraries of compounds available for highthroughput screening ( Fig. 1) were  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1038/470042a">doi:10.1038/470042a</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/21293363">pmid:21293363</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/o7xljo4yvzcodftmvpvt5ax3uq">fatcat:o7xljo4yvzcodftmvpvt5ax3uq</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20210718201740/https://www.nature.com/articles/470042a.pdf?error=cookies_not_supported&amp;code=67df6d67-21fd-4857-92a2-786908e4a89b" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/9e/04/9e048809491ddbdf67bf099d32fd7430b164afc8.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1038/470042a"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> nature.com </button> </a>

Structure-based development of target-specific compound libraries

Andrew J.W. Orry, Ruben A. Abagyan, Claudio N. Cavasotto
<span title="">2006</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/q2rzh4rosrd2rhrlmpfocas4qa" style="color: black;">Drug Discovery Today</a> </i> &nbsp;
Therefore, the methods used to design compound screening libraries are key for the development of new drugs that target a wide range of diseases.  ...  The success or failure of a small-molecule drug discovery project ultimately lies in the choice of the scaffolds to be screened -chosen from among the many millions of available compounds.  ...  Villar, from Altoris, for comments and insightful discussions.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/s1359-6446(05)03717-7">doi:10.1016/s1359-6446(05)03717-7</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/16580603">pmid:16580603</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/i6o7xom5lbbrrkfr5zxmiwys44">fatcat:i6o7xom5lbbrrkfr5zxmiwys44</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20170808052737/http://ablab.ucsd.edu/pdf/06_Structure_Orry_DiscovToday.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/01/3c/013c9af882239de4bd5f49026dc4a1f7ac5e559a.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/s1359-6446(05)03717-7"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> elsevier.com </button> </a>

Fragment library design: efficiently hunting drugs in chemical space

Susan M. Boyd, Gerdien E. de Kloe
<span title="">2010</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/6b7t23yr6ffophcymqusi2ilgm" style="color: black;">Drug Discovery Today : Technologies</a> </i> &nbsp;
With the growth in fragment-based drug discovery, numerous strategies have been described for the design of fragment libraries.  ...  of published fragment libraries.  ...  So, diversity methods can be usefully applied both to the design of focused fragment sets and of more general screening fragment sets designed for optimal diversity.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.ddtec.2010.11.010">doi:10.1016/j.ddtec.2010.11.010</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/24103769">pmid:24103769</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/s5bgjcjwbjbclhrw6dn5ai7fya">fatcat:s5bgjcjwbjbclhrw6dn5ai7fya</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20170810233722/http://dspace.ubvu.vu.nl/bitstream/handle/1871/23816/hoofdstuk_3.pdf?sequence=6" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/08/06/0806b18410f149ff1ab69f76f21f5d0d80672067.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.ddtec.2010.11.010"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> elsevier.com </button> </a>

A Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System Targets

Michael J. Wasko, Kendy A. Pellegrene, Jeffry D. Madura, Christopher K. Surratt
<span title="2015-09-11">2015</span> <i title="Frontiers Media SA"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/4kchoxo3jrfubkck3y7nfncina" style="color: black;">Frontiers in Neurology</a> </i> &nbsp;
Hundreds of millions of U.S. dollars are invested in the research and development of a single drug. Lead compound development is an area ripe for new design strategies.  ...  Citation: Wasko MJ, Pellegrene KA, Madura JD and Surratt CK (2015) A role for fragment-based drug design in developing novel lead compounds for central nervous system targets.  ...  Of the various methods for designing fragment libraries (33) , structural diversity of the library is key.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.3389/fneur.2015.00197">doi:10.3389/fneur.2015.00197</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/26441817">pmid:26441817</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC4566055/">pmcid:PMC4566055</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/5sgh6okhgbgpfpdavsdw42hjuu">fatcat:5sgh6okhgbgpfpdavsdw42hjuu</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20171007015537/http://publisher-connector.core.ac.uk/resourcesync/data/Frontiers/pdf/79f/aHR0cDovL2pvdXJuYWwuZnJvbnRpZXJzaW4ub3JnL2FydGljbGUvMTAuMzM4OS9mbmV1ci4yMDE1LjAwMTk3L3BkZg%3D%3D.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/43/86/438697e4d608ca87ff28fa6b4ad28be124d4fc0f.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.3389/fneur.2015.00197"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> frontiersin.org </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4566055" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Fragment-based screening with natural products for novel anti-parasitic disease drug discovery

Miaomiao Liu, Ronald J. Quinn
<span title="2019-09-12">2019</span> <i title="Informa UK Limited"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/4m2squtugrdvtgjdvfbz5jhmaq" style="color: black;">Expert Opinion on Drug Discovery</a> </i> &nbsp;
FBDD reduces the library size and provides simpler starting points for subsequent chemical optimization of initial hits.  ...  A much greater proportion of chemical space can be sampled in fragment-based screening compared to larger molecules with typical molecular weights (MWs) of 250-500 g mol-1 used in high-throughput screening  ...  Declaration of interest The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1080/17460441.2019.1653849">doi:10.1080/17460441.2019.1653849</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/31512943">pmid:31512943</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC6816479/">pmcid:PMC6816479</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/6w5f3awxqrbphoanmaoyqo3ewa">fatcat:6w5f3awxqrbphoanmaoyqo3ewa</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200509193144/https://research-repository.griffith.edu.au/bitstream/handle/10072/389178/Liu253737-Published.pdf;jsessionid=94F1CEA7568F701B6EA48A7E1BE91183?sequence=2" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/66/0d/660d02e7e3d5caf9029d719300c2faa977abdd98.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1080/17460441.2019.1653849"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> tandfonline.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6816479" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Integration of fragment screening and library design

Gregg Siegal, Eiso AB, Jan Schultz
<span title="">2007</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/q2rzh4rosrd2rhrlmpfocas4qa" style="color: black;">Drug Discovery Today</a> </i> &nbsp;
for simultaneous development of both the library and the screening technology.  ...  An array of biophysical techniques has been used to detect the weak interaction between a fragment and the target.  ...  Acknowledgements The authors would like to thank Philip Hajduk of Abbott Labs and Walter Huber of Roche for personal communication of information.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.drudis.2007.08.005">doi:10.1016/j.drudis.2007.08.005</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/18061882">pmid:18061882</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/y6hf5zo46fb5bnptlcbwprab2q">fatcat:y6hf5zo46fb5bnptlcbwprab2q</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20081031144405/http://metprot.lic.gorlaeus.net/siegal/Publications/pubs_pdf/FBDD%20DDT%20review.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/e6/57/e6571785bb2b8f2386554e5d8c1fd5d347230967.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.drudis.2007.08.005"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> elsevier.com </button> </a>

Validation of a 96-fragment library for crystallographic screening

Andreas Heine, Christof Siefker, Namir Abazi, Steffen Glöckner, Nicole Bertoletti, Engi Hassaan, Francesca Magari, Alexander Metz, Manfred S. Weiss, Gerhard Klebe
<span title="2017-12-01">2017</span> <i title="International Union of Crystallography (IUCr)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/rd3cuh2n4rfezc6sy4igtb5jci" style="color: black;">Acta Crystallographica Section A: Foundations and Advances</a> </i> &nbsp;
Meanwhile, together with the HZB, we compiled a much smaller compound collection that consists of 96 fragments. These compounds are provided in a 96 well plate intended for an initial screening.  ...  While HTS requires huge compound libraries, typical fragment libraries are composed of only a few hundred to thousand compounds.  ...  Keywords: fragment library validation, structure-based drug design, crystallographic fragment screening  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1107/s2053273317094761">doi:10.1107/s2053273317094761</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/qtgt76ml4barrpqptpsmt7mq64">fatcat:qtgt76ml4barrpqptpsmt7mq64</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20180723073353/http://journals.iucr.org/a/issues/2017/a2/00/a55194/a55194.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/85/ed/85ed4109759baa1078b0e76f5b303d18e5020231.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1107/s2053273317094761"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

Surface Plasmon Resonance biosensor analysis as a useful tool in FBDD

Kim Retra, Hubertus Irth, Jacqueline E. van Muijlwijk-Koezen
<span title="">2010</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/6b7t23yr6ffophcymqusi2ilgm" style="color: black;">Drug Discovery Today : Technologies</a> </i> &nbsp;
Acknowledgement KR was financially supported within the framework of Top Institute Pharma project nr. D1-105.  ...  The high success rate (10%) after the first (combined) screen might be a direct result of the design of the fragment library, which contains a lot compounds with structural similarities to S1 0 substituents  ...  The manuscript describes in detail the screen of an amide library and a general fragment library (500 fragments) [6] .  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.ddtec.2010.11.012">doi:10.1016/j.ddtec.2010.11.012</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/45r26wwbfnhozgl7qebnhva6ry">fatcat:45r26wwbfnhozgl7qebnhva6ry</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20190327122551/https://core.ac.uk/download/pdf/82531098.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/84/c1/84c1ba391c40e1002b193db6bae0af97e4deaf34.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.ddtec.2010.11.012"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> elsevier.com </button> </a>

Virtual Screening Strategies and Application in Drug Designing

George D Geromichalos
<span title="">2012</span> <i title="OMICS Publishing Group"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/imjq2lkilfgffp4fnzm6yhtdoq" style="color: black;">Drug Designing: Open Access</a> </i> &nbsp;
The dominant technique for the identification of new lead compounds in drug discovery is the physical screening of large libraries of chemicals against a biological target.  ...  established computational screening method to identify drug candidates from large collection of compound libraries. vHTS is widely applied to screen in silico collection of compound libraries to check  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.4172/2169-0138.1000e109">doi:10.4172/2169-0138.1000e109</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/43ccnmlp7falfh2u6p3eh4hidy">fatcat:43ccnmlp7falfh2u6p3eh4hidy</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20190426141525/https://www.longdom.org/open-access/virtual-screening-strategies-and-application-in-drug-designing-2169-0138.1000e109.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/6e/58/6e586b96c6fd3b005ae6ce032d5779228b3fbf59.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.4172/2169-0138.1000e109"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

Hundreds of starting points for spliceosomal PPI modulators identified by crystallographic fragment screening with the F2X-Universal Library

Tatjana Barthel, Jan Wollenhaupt, Gustavo M. A. Lima, Markus C. Wahl, Manfred S. Weiss
<span title="2021-08-14">2021</span> <i title="International Union of Crystallography (IUCr)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/rd3cuh2n4rfezc6sy4igtb5jci" style="color: black;">Acta Crystallographica Section A: Foundations and Advances</a> </i> &nbsp;
These fragments can be used as starting points for compound development.  ...  This translates into a hit rate of 27,5%, which is the highest hit rate for such a large screen to the best of our knowledge and successfully validated the library.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1107/s0108767321085196">doi:10.1107/s0108767321085196</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/yzqrdsvrivga5mi5a5qe544ive">fatcat:yzqrdsvrivga5mi5a5qe544ive</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20220214110258/https://journals.iucr.org/a/issues/2021/a2/00/a60756/a60756.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/df/fb/dffbce8621baf0349ae4e15bf50f114d2828bb51.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1107/s0108767321085196"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

New technologies in computer-aided drug design: Toward target identification and new chemical entity discovery

Yun Tang, Weiliang Zhu, Kaixian Chen, Hualiang Jiang
<span title="">2006</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/6b7t23yr6ffophcymqusi2ilgm" style="color: black;">Drug Discovery Today : Technologies</a> </i> &nbsp;
In the postgenomic era, computer-aided drug design (CADD) has considerably extended its range of applications, spanning almost all stages in the drug discovery pipeline, from target identification to lead  ...  Two new technologies of CADD associated with target identification and new chemical entity discovery will be the focus of this review.:  ...  Acknowledgements We are grateful for the financial supports from the National Natural Science  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.ddtec.2006.09.004">doi:10.1016/j.ddtec.2006.09.004</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/24980533">pmid:24980533</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC7185835/">pmcid:PMC7185835</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/qddbkqp3ingljngqwndsmbggaa">fatcat:qddbkqp3ingljngqwndsmbggaa</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200529232500/http://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC7185835&amp;blobtype=pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/a1/bd/a1bdd7371336931b3eb60dde9965568e4ee2e6b2.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.ddtec.2006.09.004"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> elsevier.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7185835" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Covalent tethering of fragments for covalent probe discovery

Stefan G. Kathman, Alexander V. Statsyuk
<span title="">2016</span> <i title="Royal Society of Chemistry (RSC)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/lsafitxtdvgnvg6b5zivcvv7mu" style="color: black;">MedChemComm</a> </i> &nbsp;
Design rules for covalent fragment libraries are outlined.  ...  for covalent fragment library design and fragment growth.  ...  The following major criteria for the design of covalent fragment libraries emerged upon further consideration: 1.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1039/c5md00518c">doi:10.1039/c5md00518c</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/27398190">pmid:27398190</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC4933313/">pmcid:PMC4933313</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/mogsxjb4kbf3ldxtnjnfvyomli">fatcat:mogsxjb4kbf3ldxtnjnfvyomli</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200209002849/http://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC4933313&amp;blobtype=pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/5e/6c/5e6c0477208b72a22c16db34379fe7b8624abe20.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1039/c5md00518c"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4933313" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

From fragment to clinical candidate—a historical perspective

Gianni Chessari, Andrew J. Woodhead
<span title="">2009</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/q2rzh4rosrd2rhrlmpfocas4qa" style="color: black;">Drug Discovery Today</a> </i> &nbsp;
Acknowledgements The authors would like to thank Miles Congreve and Charlotte Cartwright for the preparation of Figure 1 , and also Gilbert Besong, Martyn Frederickson, Chris Murray, David Rees and Alison  ...  Woolford for useful discussions and proof reading.  ...  The following five years saw a marked increase in the number of publications discussing the make-up of screening libraries, from re-designing HTS libraries, to NMR screening libraries and general fragment  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.drudis.2009.04.007">doi:10.1016/j.drudis.2009.04.007</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/19427404">pmid:19427404</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/wd2vs7co5vdqvkizihfp72pazi">fatcat:wd2vs7co5vdqvkizihfp72pazi</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20170808125206/http://csemails.elsevier.com/DDT/apr2010/Review2.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/e4/f8/e4f8ba17c04948a97b20f032ff43d6004f6f04a5.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.drudis.2009.04.007"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> elsevier.com </button> </a>

Fragment approaches in structure-based drug discovery

Roderick E. Hubbard
<span title="2008-04-18">2008</span> <i title="International Union of Crystallography (IUCr)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/opv6emcd4vfpfltyzbw5jnivwq" style="color: black;">Journal of Synchrotron Radiation</a> </i> &nbsp;
The approach relies on careful design of the fragment library, a method that can detect binding of the fragment to the protein target, determination of the structure of the fragment bound to the target  ...  The main advantage is that a larger potential chemical diversity can be sampled with fewer compounds, which is particularly important for new target classes.  ...  Fragment library design The design of the fragment library is one of the most critical stages, as in any screening process. Unfortunately, little detail is published about library design.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1107/s090904950705666x">doi:10.1107/s090904950705666x</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/18421145">pmid:18421145</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC2394783/">pmcid:PMC2394783</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/fux542vh6nesjbhyhflpnzlhyi">fatcat:fux542vh6nesjbhyhflpnzlhyi</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20170829071547/http://journals.iucr.org/s/issues/2008/03/00/ys5032/ys5032.pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/21/b9/21b9bc013abbbcc72023b70de5096c4671ac7f5c.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1107/s090904950705666x"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2394783" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Chelator Fragment Libraries for Targeting Metalloproteinases

Arpita Agrawal, Sherida L. Johnson, Jennifer A. Jacobsen, Melissa T. Miller, Li-Hsing Chen, Maurizio Pellecchia, Seth M. Cohen
<span title="2010-02-01">2010</span> <i title="Wiley"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/trwqpvosfjh7dfyyosfmzcuwfq" style="color: black;">ChemMedChem</a> </i> &nbsp;
strategy for the discovery of biologically active compounds. [1] FBLD generally uses libraries consisting of modest collections (100-1000 compounds) of small molecular fragments (MW <300 amu) that are  ...  A chelator fragment library based on a variety of metal binding groups was screened against a metalloproteinase.  ...  Yongxuan Su (U.C.S.D.) for assistance with mass spectrometry measurements.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1002/cmdc.200900516">doi:10.1002/cmdc.200900516</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/20058293">pmid:20058293</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC2825879/">pmcid:PMC2825879</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/7pk72lqzljebhn6e6jhaanvhsy">fatcat:7pk72lqzljebhn6e6jhaanvhsy</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200504044519/http://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC2825879&amp;blobtype=pdf" title="fulltext PDF download" data-goatcounter-click="serp-fulltext" data-goatcounter-title="serp-fulltext"> <button class="ui simple right pointing dropdown compact black labeled icon button serp-button"> <i class="icon ia-icon"></i> Web Archive [PDF] <div class="menu fulltext-thumbnail"> <img src="https://blobs.fatcat.wiki/thumbnail/pdf/5c/69/5c69d7c59aa46555b4932e2bb8992ebb35f6b5d2.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1002/cmdc.200900516"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> wiley.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC2825879" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>
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