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Machine Learning in Virtual Screening

James Melville, Edmund Burke, Jonathan Hirst
<span title="2009-05-01">2009</span> <i title="Bentham Science Publishers Ltd."> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/54zapsma6jbjfn36rrxg6ka4he" style="color: black;">Combinatorial chemistry &amp; high throughput screening</a> </i> &nbsp;
In this review, we highlight recent applications of machine learning to virtual screening, focusing on the use of supervised techniques to train statistical learning algorithms to prioritize databases  ...  Effective application of these methodologies requires an appreciation of data preparation, validation, optimization, and search methodologies, and we also survey developments in these areas.  ...  Acknowledgements We thank the EPSRC for support (GR/S75765/01) and we are grateful for the use of the University of Nottingham's High Performance Computer.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.2174/138620709788167980">doi:10.2174/138620709788167980</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/19442063">pmid:19442063</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/tmcgplluinaxzkaj5a26tznvxi">fatcat:tmcgplluinaxzkaj5a26tznvxi</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20080425143411/http://www.cs.nott.ac.uk/~ekb/Publications/virt-screen.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/6f/f2/6ff26e848d90e08ef06097f9854412745e6b6a30.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.2174/138620709788167980"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

Virtual screening for the discovery of bioactive natural products

Judith M Rollinger, Hermann Stuppner, Thierry Langer
<span title="">2008</span> <i title="Birkhäuser"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/zv4hl32xqfcbtbr5cubsax5axi" style="color: black;">Progress in drug research. Fortschritte der Arzneimittelforschung. Progres des recherches pharmaceutiques</a> </i> &nbsp;
One concerns the scarce availability of natural product (NP) 3D databases in contrast to synthetic libraries; another reason is the problematic compatibility of NPs with modern robotized high throughput  ...  It can be utilized for browsing databases for molecules fitting either an established pharmacophore model or a three dimensional (3D) structure of a macromolecular target.  ...  First, the computer-aided approach was used to identify the virtually active compounds able to interact with the pharmacophore models for COX-1 and -2.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/978-3-7643-8117-2_6">doi:10.1007/978-3-7643-8117-2_6</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/18084917">pmid:18084917</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC7124045/">pmcid:PMC7124045</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/22yboqtqbzcipbitzr7jeujvw4">fatcat:22yboqtqbzcipbitzr7jeujvw4</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200421202647/http://europepmc.org/backend/ptpmcrender.fcgi?accid=PMC7124045&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/c4/72/c4724d019bada53cb5c38ce16782a11cbb4bc312.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/978-3-7643-8117-2_6"> <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/PMC7124045" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

In Silico Studies in Drug Research Against Neurodegenerative Diseases

Farahnaz Rezaei Makhouri, Jahan B. Ghasemi
<span title="2018-06-08">2018</span> <i title="Bentham Science Publishers Ltd."> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/4puludp4rrgqjn6gqz5233oagy" style="color: black;">Current Neuropharmacology</a> </i> &nbsp;
Furthermore, they review the various in silico studies reported against various targets in neurodegenerative diseases, including homology modeling, molecular docking, virtual high-throughput screening,  ...  Results: Detailed analysis of the recently reported case studies revealed that the majority of them use a sequential combination of ligand and structure-based virtual screening techniques, with particular  ...  Artificial neural networks (ANNs) and integration of virtual and high throughput screening were employed by Mueller et al.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.2174/1570159x15666170823095628">doi:10.2174/1570159x15666170823095628</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/28831921">pmid:28831921</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC6080098/">pmcid:PMC6080098</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/irfiwke6crgtphyqn2iv5wtl6y">fatcat:irfiwke6crgtphyqn2iv5wtl6y</a> </span>
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The 18th European Symposium on Quantitative Structure–Activity Relationships

Anna Tsantili-Kakoulidou, Dimitris K Agrafiotis
<span title="2011-02-23">2011</span> <i title="Informa Healthcare"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/4m2squtugrdvtgjdvfbz5jhmaq" style="color: black;">Expert Opinion on Drug Discovery</a> </i> &nbsp;
The authors are also thankful to Biobyte Corp. and Dr Hansch and Dr Leo for their support and free access to the C-QSAR program.  ...  Acknowledgements This research was partly funded by the EU FP7 project OpenTox -An Open Source Predictive Toxicology Framework (Health-F5-2008-200787) and the German Federal Ministry for the Environment  ...  compound, that acts through the inhibition of LOX-5 and COX-2.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1517/17460441.2011.560604">doi:10.1517/17460441.2011.560604</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/22646021">pmid:22646021</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/tb4bhvtnpzahxm4xba7iw4afuy">fatcat:tb4bhvtnpzahxm4xba7iw4afuy</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20190305135714/http://pdfs.semanticscholar.org/ca7c/c586e46f9dc73e2604c8471e4a52df04f51f.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/ca/7c/ca7cc586e46f9dc73e2604c8471e4a52df04f51f.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1517/17460441.2011.560604"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

Computational Methods in Drug Discovery

G. Sliwoski, S. Kothiwale, J. Meiler, E. W. Lowe
<span title="2013-12-31">2013</span> <i title="American Society for Pharmacology &amp; Experimental Therapeutics (ASPET)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/cgqxsmoyijhibbzhxbkmcasjim" style="color: black;">Pharmacological Reviews</a> </i> &nbsp;
Authorship Contributions Wrote or contributed to the writing of the manuscript: Sliwoski, Kothiwale, Meiler, Lowe.  ...  Identical lead compounds are discovered in a traditional high-throughput screen and structure-based virtual high-throughput screen.  ...  Structure-Based Virtual High-Throughput Screening Structure-based virtual high-throughput screening (SB-vHTS), the in silico method for identifying putative hits out of hundreds of thousands of compounds  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1124/pr.112.007336">doi:10.1124/pr.112.007336</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/24381236">pmid:24381236</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC3880464/">pmcid:PMC3880464</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/4dzrdkspkjecnombnchznma2ny">fatcat:4dzrdkspkjecnombnchznma2ny</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20161213124721/http://pharmrev.aspetjournals.org:80/content/pharmrev/66/1/334.full.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/cc/a1cc6610dd3a49aa5200735aa79173a1cef51a02.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1124/pr.112.007336"> <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/PMC3880464" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Lead Discovery Using Virtual Screening [chapter]

Jack Andrew Bikker, Lakshmi S. Narasimhan
<span title="">2009</span> <i title="Springer Berlin Heidelberg"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/to3fdfs7sndltluwxmeshzetvm" style="color: black;">Topics in Medicinal Chemistry</a> </i> &nbsp;
The practice of virtual screening (VS) to identify chemical leads to known or novel targets is becoming a core function of the computational chemist within industry.  ...  We will also argue that the capability of VS methods has grown to a point where fuller integration with experimental methods, including HTS, could increase the effectiveness of both.  ...  (ARDA) Maybridge (60 K) and NCI (239 K) 6 hits of 17 tested [111] Catalyst ->41 hits Alzheimer's tau protein Maybridge database, 136 identified 2 hits of 19 tested [112] CoX-2 Maybridge  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/7355_2009_3">doi:10.1007/7355_2009_3</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/xsgtrsicnfeejffeexobbaoiba">fatcat:xsgtrsicnfeejffeexobbaoiba</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200601172220/https://link.springer.com/content/pdf/10.1007%2F7355_2009_3.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/ea/fd/eafd6bc12e0697a85c2046dcac974db924cd33b2.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/7355_2009_3"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> springer.com </button> </a>

Predictive toxicology using QSAR : A perspective

Supratik Kar, Kunal Roy
<span title="2010-12-31">2010</span> <i title="Zenodo"> Zenodo </i> &nbsp;
The use of QSAR modelling for toxicological predictions would help to determine the potential adverse effects of chemical entities in risk assessment, chemical screening, and priority setting.  ...  Again, in pre-screening of new drug entities before preclinical trial, QSAR can be proved as a significant tool for predicting preclinical toxicological endpoints and clinical adverse effects.  ...  Acknowledgement Financial assistance from the Ministry of Human Resource Development, Government of India, New Delhi in the form of a scholarship to SK is thankfully acknowledged.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.5281/zenodo.5805066">doi:10.5281/zenodo.5805066</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/n75jlitmrfem3k53jbvsmjqc6a">fatcat:n75jlitmrfem3k53jbvsmjqc6a</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20220128090242/https://zenodo.org/record/5805067/files/1455-1516.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/01/92/0192d95d2f187ea7a74f8d15f785af6bb86be55f.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.5281/zenodo.5805066"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> zenodo.org </button> </a>

ABSTRACTS FROM THE 20TH NORTH AMERICAN ISSX MEETING

<span title="2016-07-15">2016</span> <i title="Informa UK Limited"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/g377oj2ubbauxfyhaqzc5yf4ye" style="color: black;">Drug metabolism reviews (Softcover ed.)</a> </i> &nbsp;
Ken-ichi Inui, Professor Emeritus of Kyoto University for providing expression plasmid vectors containing hOCT1 and hOCT2 and Dr.  ...  Yoshinori Moriyama of Okayama University for providing expression plasmid vectors containing hMATE1 and hMATE2-K.  ...  , and transparent eggs to perform high-throughput drug screening.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1080/03602532.2016.1191848">doi:10.1080/03602532.2016.1191848</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/27418298">pmid:27418298</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/kkvodmcoajbxlkvro4ea4cw6ry">fatcat:kkvodmcoajbxlkvro4ea4cw6ry</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20190302213837/http://pdfs.semanticscholar.org/aa16/4fc7a57e84f5e2413dd14d6dd00269216e00.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/aa/16/aa164fc7a57e84f5e2413dd14d6dd00269216e00.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1080/03602532.2016.1191848"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> tandfonline.com </button> </a>

From QSAR to QNAR, developing enhanced models for drug discovery

Wenyi Wang
<span title="">2018</span>
In this thesis, we aimed to establish high quality and predictive models by using novel modeling approaches beyond QSAR.  ...  Second, we created a new Quantitative Nanostructure Activity Relationship (QNAR) modeling strategy to extend the applicability of QSAR to predict bioactivities of nanomaterials.  ...  Acknowledgements To my advisor, Dr. Hao Zhu, thank you so much. It was the best choice I ever  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.7282/t3bz69nc">doi:10.7282/t3bz69nc</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/6vbunqdfwvga7kmnr4lna6o2ve">fatcat:6vbunqdfwvga7kmnr4lna6o2ve</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200222180409/https://rucore.libraries.rutgers.edu/rutgers-lib/58679/PDF/1/" 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/7f/04/7f04fdab4c4ee11fe6feaafc07c48e8ab879c38b.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.7282/t3bz69nc"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

pRB [chapter]

<span title="">2016</span> <i title="Springer Berlin Heidelberg"> Encyclopedia of Cancer </i> &nbsp;
P p21 3351 P 3352 p21 3354 p21 separation-of-function mutants of p21 in order to reduce its multifunctional character, which should enable us to gain greater insight into selected functions of this protein  ...  Acknowledgments We would like to thank the members of our research group for their critical inputs in shaping this article.  ...  Major applications of pharmacophore models include 3D database searching, the design of active compounds and target-focused libraries (combinatorial libraries), and the derivation of models for 3D-QSAR  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/978-3-662-46875-3_102471">doi:10.1007/978-3-662-46875-3_102471</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/hpbwkhzjm5dzxf6cczo7hknhh4">fatcat:hpbwkhzjm5dzxf6cczo7hknhh4</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20180724111916/https://link.springer.com/content/pdf/10.1007%2F978-3-662-46875-3_102471.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] </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1007/978-3-662-46875-3_102471"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> springer.com </button> </a>

Bioinformatic approaches to drug repositioning

Yvonne Yiyuan Li
<span title="">2011</span>
We then screened 1,120 off-patent drugs against the triple-negative breast cancer (TNBC) target p90RSK using both VS and high-throughput (HTS) methods.  ...  In vitro, TDF inhibited the proliferation and EGFR-signaling of an EGFR-overexpressing cell line, but did not inhibit EGFR in direct kinase binding assays.  ...  HTS High-Throughput Screening.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.14288/1.0072519">doi:10.14288/1.0072519</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/ejerq52nsvftrl2gob33kdxzf4">fatcat:ejerq52nsvftrl2gob33kdxzf4</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200226175953/https://open.library.ubc.ca/media/download/pdf/24/1.0072519/1" 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/c9/60/c960ba1e68ea028df7b800bf07a113022a7305ab.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.14288/1.0072519"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

Similarity based classification studies for prediction of ABCB1 (P-glycoprotein) substrates and non-substrates

Rita Schwaha
<span title="">2013</span> <span class="release-stage">unpublished</span>
Also the establishment of a suitable reference set for a classification model for ABCB1 is discussed based on 240 highly diverse natural compounds.  ...  For this reason recognition of substrate properties and reliable labelling of non-substrates gain more and more importance.  ...  Ideally the model is predictive enough to perform creditable virtual screening thereby decreasing the high throughput screening effort and cost.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.25365/thesis.29514">doi:10.25365/thesis.29514</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/cxqw6gxmu5entlg2audf75355e">fatcat:cxqw6gxmu5entlg2audf75355e</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200221000838/http://othes.univie.ac.at/29514/1/2013-05-25_9815835.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/9b/92/9b92e5e617aa2fcda4c7d8e78177922193a40767.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.25365/thesis.29514"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

S8 – S47 and O50 – O440

<span title="">2006</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/wy5s4xn72rajbp3jnnghxa6lhq" style="color: black;">Clinical Microbiology and Infection</a> </i> &nbsp;
For each technique, the strong and weak points are discussed, and guidelines are given to come to a reliable interpretation of the results.  ...  The emphasis is on traditional hierarchical cluster analysis tools, and we elaborate on the limits of their applicability.  ...  or QSAR methods and high throughput screening for the activity small molecules against parasitic enzymes or T. gondii penetration into cells.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1111/j.1470-9465.2006.12_4_1426.x">doi:10.1111/j.1470-9465.2006.12_4_1426.x</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/16827814">pmid:16827814</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC7128303/">pmcid:PMC7128303</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/thox2ioh6zgkbfmp2ddi3ng7te">fatcat:thox2ioh6zgkbfmp2ddi3ng7te</a> </span>
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Computational analyses of small molecules activity from phenotypic screens

Azedine Zoufir, Apollo-University Of Cambridge Repository, Apollo-University Of Cambridge Repository, Andreas Bender
<span title="2019-05-30">2019</span>
Phenotypic-based screening is regaining momentum to discover new compounds since those assays provide an environment closer to the physiological state of the disease and allow to better anticipate off-target  ...  In this thesis, the use of machine learning algorithms for in silico ligand-target prediction for target deconvolution in phenotypic screening datasets was investigated.  ...  The ECFPs outperformed most 2D fingerprints for virtual screening tasks 41 , which explains their popularity.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.17863/cam.40403">doi:10.17863/cam.40403</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/chvw7b7hmjgctkh3et7zykmyfu">fatcat:chvw7b7hmjgctkh3et7zykmyfu</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20200112032657/https://www.repository.cam.ac.uk/bitstream/handle/1810/293251/Azedine_post_viva_corrected_thesis_electronic_version.pdf?sequence=1" 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/e6/62/e662c39db65c222ec85b8082ec0db82907acb34a.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.17863/cam.40403"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="unlock alternate icon" style="background-color: #fb971f;"></i> Publisher / doi.org </button> </a>