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Interpretable Deep Learning in Drug Discovery [article]

Kristina Preuer, Günter Klambauer, Friedrich Rippmann, Sepp Hochreiter, Thomas Unterthiner
<span title="2019-03-18">2019</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>
We envision that having access to such interpretable knowledge is a crucial aid in the development and design of new pharmaceutically active molecules, and helps to investigate and understand failures  ...  We will unravel these black boxes and will demonstrate approaches to understand the learned representations which are hidden inside these models.  ...  The results are well in line with the usual view of deep learning constructing more and more complex features in its higher layers [4] .  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener" href="https://arxiv.org/abs/1903.02788v2">arXiv:1903.02788v2</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/ub5tevhaanct7evmvd5nnfuphy">fatcat:ub5tevhaanct7evmvd5nnfuphy</a> </span>
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Deep learning in pharmacogenomics: from gene regulation to patient stratification

Alexandr A Kalinin, Gerald A Higgins, Narathip Reamaroon, Sayedmohammadreza Soroushmehr, Ari Allyn-Feuer, Ivo D Dinov, Kayvan Najarian, Brian D Athey
<span title="">2018</span> <i title="Future Medicine Ltd"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/gcfq53ko6fekjbl4whca5egjki" style="color: black;">Pharmacogenomics (London)</a> </i> &nbsp;
We anticipate that in the future deep learning will be widely used to predict personalized drug response and optimize medication selection and dosing, using knowledge extracted from large and complex molecular  ...  This Perspective provides examples of current and future applications of deep learning in pharmacogenomics, including: (1) identification of novel regulatory variants located in noncoding domains and their  ...  " in drug discovery.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.2217/pgs-2018-0008">doi:10.2217/pgs-2018-0008</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/29697304">pmid:29697304</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/tkhmrqkevjfqxdty6ttbw33jam">fatcat:tkhmrqkevjfqxdty6ttbw33jam</a> </span>
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Drug discovery with explainable artificial intelligence [article]

José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
<span title="2020-07-02">2020</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>
Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical entities with bespoke  ...  There is a demand for 'explainable' deep learning methods to address the need for a new narrative of the machine language of the molecular sciences.  ...  efforts towards interpreting deep learning models will help increase their reliability and foster their acceptance and usage in drug discovery and medicinal chemistry projects  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener" href="https://arxiv.org/abs/2007.00523v2">arXiv:2007.00523v2</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/vwbm5ctaengetbsrkqjf54hoei">fatcat:vwbm5ctaengetbsrkqjf54hoei</a> </span>
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Deep learning in bioinformatics and biomedicine

Daniel Berrar, Werner Dubitzky
<span title="2021-03-10">2021</span> <i title="Oxford University Press (OUP)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/op7ztx4fhvairowgqifu7dnvsi" style="color: black;">Briefings in Bioinformatics</a> </i> &nbsp;
Muzio et al. review a variety of applications, including protein function prediction, polypharmacy prediction in drug discovery and development, metabolic pathway prediction, drug-target prediction, prediction  ...  of drug properties, drug-drug interaction prediction and disease diagnosis.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1093/bib/bbab087">doi:10.1093/bib/bbab087</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/33693457">pmid:33693457</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC8485073/">pmcid:PMC8485073</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/znwucse3gzfcfoywxq4qp66l6m">fatcat:znwucse3gzfcfoywxq4qp66l6m</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20210312074505/https://watermark.silverchair.com/bbab087.pdf?token=AQECAHi208BE49Ooan9kkhW_Ercy7Dm3ZL_9Cf3qfKAc485ysgAAArEwggKtBgkqhkiG9w0BBwagggKeMIICmgIBADCCApMGCSqGSIb3DQEHATAeBglghkgBZQMEAS4wEQQMMqaA_4uo3bcrQc8KAgEQgIICZM0A417PeySY7PDLdONJoFG1kZZ8h8Z-ri0jMGyKTGYNyydFE1i9Fx4EFqoNAU_wNTMwLs-fqsaiw3BZc0tfPbIS_qA55Pge66SUfbzFAFOyEWwxSdp4K9eCVlpKlcBPEgJcMnAp0azKrIXdKQcjbFdCBnsWNGNcR1IEowCJtF3IyniMOu0brSCKMzc-sK8rd9OgxASLgUJncD82CgSffhpn3CYimYRJTTAJSg9dAZxjzqqzEwz_JIJD1eeDq76nh0dsdc-nemZzH8U3VC2urmc7tQUIUvbl9MK9r8JY-AHegLX6WX--wcRFgrtius_I0W3077IOKb09_LVShFvXH4v4h05LQ3PMhVid9wxTb4AfvXOgUSvM7p5yJJqmPi_cEDU49-ftPN6mt9uL1am3sXCkv6513VTKaUI9ZMhjmV9pJkyurlNKvMQRiaTQFZUKz1FETv1JC81kZsDDytg8iRrnaKusyQeZj0H4iXzJRUEH0Q9V2y7CRzlJto_oxE5P-8OI1AZ4DdFP9O6fcZ5ze6NsEMkGExHsEfWjQhsZpgK2RQBTRrunK0aIHp0vgl58lWGWFrWS-mtKWwp01jHXeIrSTuAcRxo9eGqfGV2v7HWSEuzHq70naAYVOB72xXhdKLdLEBbzxhDxFmAuVnWJBuQ75dw4dVBXnaPI8yT3AspD8J6558Dz3_JgXDbU9SF2u9rtycwfy0bBuHmZ0Oa4_uKqTKmcGokAVo5zhbJo8K4N-NSScK1-GMZbgqWpCqq_c4wYxW-stiBEBQgzORFwXn6ZACpjZFC0LCMFNGBR13ftTnqoqA" 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/e9/45/e945208cd78d2e40e0d3cd9ce69f505295b0f1dc.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1093/bib/bbab087"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> oup.com </button> </a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8485073" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Drug discovery with explainable artificial intelligence

José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
<span title="">2020</span> <i title="Springer Science and Business Media LLC"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/v66j35cgxvajrnw3y4tkpw4ine" style="color: black;">Nature Machine Intelligence</a> </i> &nbsp;
Certain deep learning models have been shown to match or even exceed the performance of the familiar existing machine learning and quantitative structure-activity relationship (QSAR) methods for drug discovery  ...  Given the current pace of AI in drug discovery and related fields, there will be an increased demand for methods that help us understand and interpret the underlying models.  ...  Along those lines, in time-and cost-sensitive scenarios, such as drug discovery, deep learning practitioners have the responsibility to cautiously inspect and interpret the predictions derived from their  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1038/s42256-020-00236-4">doi:10.1038/s42256-020-00236-4</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/nlkwpc2jvvhcblmiulbdzzxaiq">fatcat:nlkwpc2jvvhcblmiulbdzzxaiq</a> </span>
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A renaissance of neural networks in drug discovery

Igor I. Baskin, David Winkler, Igor V. Tetko
<span title="2016-07-04">2016</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;
Recent developments in deep learning suggests further improvements may be gained in the analysis of large chemical data sets.  ...  It's anticipated that neural networks will be more widely used in drug discovery in the future, and applied in non-traditional areas such as drug delivery systems, biologically compatible materials, and  ...  Neural networks, in particular those using deep-learning technology, will continue to be used actively in drug discovery in the future.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1080/17460441.2016.1201262">doi:10.1080/17460441.2016.1201262</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/27295548">pmid:27295548</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/2cbfrf6jbzbolkxkriudetdfm4">fatcat:2cbfrf6jbzbolkxkriudetdfm4</a> </span>
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Deep Learning Driven Drug Discovery: Tackling Severe Acute Respiratory Syndrome Coronavirus 2

Yang Zhang, Taoyu Ye, Hui Xi, Mario Juhas, Junyi Li
<span title="2021-10-28">2021</span> <i title="Frontiers Media SA"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/67anf6qgandy5adz4rakospiuq" style="color: black;">Frontiers in Microbiology</a> </i> &nbsp;
This mini-review discusses recent advances and future perspectives of deep learning-based SARS-CoV-2 drug discovery.  ...  Deep learning significantly accelerates the drug discovery process, and contributes to global efforts to stop the spread of infectious diseases.  ...  The schematic diagram of the deep learning in drug discovery is shown in Figure 1 . Deep learning has revolutionized most areas of science and technology, including drug discovery.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.3389/fmicb.2021.739684">doi:10.3389/fmicb.2021.739684</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/34777286">pmid:34777286</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC8581544/">pmcid:PMC8581544</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/xoshuqn7inabnaprfg6b2ig2ku">fatcat:xoshuqn7inabnaprfg6b2ig2ku</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20211102034756/https://fjfsdata01prod.blob.core.windows.net/articles/files/739684/pubmed-zip/.versions/1/.package-entries/fmicb-12-739684/fmicb-12-739684.pdf?sv=2018-03-28&amp;sr=b&amp;sig=IcmgvlO6Jc5votrWdsgtITAcGyXOfZb9V1Uqnkh1Qds%3D&amp;se=2021-11-02T03%3A48%3A25Z&amp;sp=r&amp;rscd=attachment%3B%20filename%2A%3DUTF-8%27%27fmicb-12-739684.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/97/52/975249992d937abb908650fd943423e60b522d2c.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.3389/fmicb.2021.739684"> <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/PMC8581544" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

Visualizing Deep Graph Generative Models for Drug Discovery [article]

Karan Yang, Chengxi Zang, Fei Wang
<span title="2020-07-20">2020</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>
Our work tries to empower black box AI driven drug discovery models with some visual interpretabilities.  ...  Driven by big chemical data and AI, deep generative models show great potential to accelerate the drug discovery process.  ...  However, such complex deep learning models for drug discovery are hard to train and hard to understand.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener" href="https://arxiv.org/abs/2007.10333v1">arXiv:2007.10333v1</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/anou65jruzhrxktsslzgw7m3ui">fatcat:anou65jruzhrxktsslzgw7m3ui</a> </span>
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Applications of Machine Learning in Drug Discovery

Mingbo Zhang
<span title="2019-11-18">2019</span> <i title="Biomedical Research Network, LLC"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/7skyhy7ghvel3niw4nxm3qyija" style="color: black;">Biomedical Journal of Scientific &amp; Technical Research</a> </i> &nbsp;
Recent trend in drug discovery has been marked for the escalating cost and lowering rates of getting approved. In average,  ...  The other issue is about the interpretability of ML model. Recent revolution in deep learning networks makes it a promising tool for remarkable predictability.  ...  In pharmaceutical industry, ML has become one of the most important and rapidly evolving tools in computeraided drug discovery, being involved in almost every stage in drug development [3] .  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.26717/bjstr.2019.23.003831">doi:10.26717/bjstr.2019.23.003831</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/eanjg36yjnh45irdzxy22ejo3y">fatcat:eanjg36yjnh45irdzxy22ejo3y</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20210418053631/https://biomedres.us/pdfs/BJSTR.MS.ID.003831.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/eb/6f/eb6f15868bb4abc8c31ea61d4d656a7dcda88cef.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.26717/bjstr.2019.23.003831"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> Publisher / doi.org </button> </a>

Interpretable Drug Synergy Prediction with Graph Neural Networks for Human-AI Collaboration in Healthcare [article]

Zehao Dong, Heming Zhang, Yixin Chen, Fuhai Li
<span title="2021-05-14">2021</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>
To address the challenges, we propose a deep graph neural network, IDSP (Interpretable Deep Signaling Pathways), to incorporate the gene-gene as well as gene-drug regulatory relationships in synergic drug  ...  Though deep learning algorithms are widely used in the drug synergy prediction problem, it is still an open problem to formulate the prediction model with biological meaning to investigate the mysterious  ...  The past decade has witnessed the great success of deep learning/ machine learning methods on applications in the domain of drug combination discovery for cancer therapies.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener" href="https://arxiv.org/abs/2105.07082v1">arXiv:2105.07082v1</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/a7kqfdzi5bfipn6csnzs3wzkze">fatcat:a7kqfdzi5bfipn6csnzs3wzkze</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20210519081615/https://arxiv.org/ftp/arxiv/papers/2105/2105.07082.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/4e/d4/4ed4ff826fe8c7b84cca1a013d6f7068798a143a.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener" href="https://arxiv.org/abs/2105.07082v1" title="arxiv.org access"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> arxiv.org </button> </a>

Next Decade's AI-Based Drug Development Features Tight Integration of Data and Computation

Yunan Luo, Jian Peng, Jianzhu Ma
<span title="">2022</span> <i title="American Association for the Advancement of Science (AAAS)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/lrzj2y4osvcbvdtsltx6elkmuq" style="color: black;">Health Data Science</a> </i> &nbsp;
In this perspective, we highlight two paradigms, active learning and interpretable AI, as promising future directions for AI-based drug development.  ...  We expect that the next decade of AI-based drug development will feature a deep engagement of interpretable AI approaches and active learning algorithms, which iteratively improve the workflow and generate  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.34133/2022/9816939">doi:10.34133/2022/9816939</a> <a target="_blank" rel="external noopener" href="https://doaj.org/article/405f07dd1e4b457ca7051037b8dca9b3">doaj:405f07dd1e4b457ca7051037b8dca9b3</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/c3gxolz2qzefhfjaptd5zggdse">fatcat:c3gxolz2qzefhfjaptd5zggdse</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20220201133237/https://downloads.spj.sciencemag.org/hds/2022/9816939.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/ae/8b/ae8b77448f8ad30e5001068eeefb2cc22e542c2b.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.34133/2022/9816939"> <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>

Will Artificial Intelligence for Drug Discovery Impact Clinical Pharmacology?

Alex Zhavoronkov, Quentin Vanhaelen, Tudor I. Oprea
<span title="2020-01-19">2020</span> <i title="Wiley"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/x4gh7d4fdjaj5ow3knnza5u3hq" style="color: black;">Clinical Pharmacology and Therapeutics</a> </i> &nbsp;
As the field of artificial intelligence and machine learning (AI/ML) for drug discovery is rapidly advancing, we address the question "what is the impact of recent AI/ML trends in the area of Clinical  ...  We address difficulties and AI/ML developments for target identification, their use in generative chemistry for small molecule drug discovery, and the potential role of AI/ML in clinical trial outcome  ...  This is an open access article under the terms of the Creative Commons Attribution-NonCommercial License, which permits use, distribution and reproduction in any medium, provided the original work is properly  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1002/cpt.1795">doi:10.1002/cpt.1795</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/31957003">pmid:31957003</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC7158211/">pmcid:PMC7158211</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/dtowooen6fhwvhnnew2e75nify">fatcat:dtowooen6fhwvhnnew2e75nify</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20201103083723/https://curis.ku.dk/ws/files/245321488/cpt.1795.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/19/08/19081e8a8a122451e86ace0265e9ead873a67bd6.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1002/cpt.1795"> <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/PMC7158211" title="pubmed link"> <button class="ui compact blue labeled icon button serp-button"> <i class="file alternate outline icon"></i> pubmed.gov </button> </a>

The Role of Artificial Intelligence in Drug Discovery and Development

Michael Liebman
<span title="2022-01-01">2022</span> <i title="Walter de Gruyter GmbH"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/u6522y7bvnd4ldizpl5yahfbmq" style="color: black;">Chemistry International</a> </i> &nbsp;
In Drug Discovery and Development the application of AI has become important to accelerate progress and enhance decision making in many fields and disciplines of medicinal chemistry, upscaling, molecular  ...  The increasing relevance of AI in drug discovery and development is reflected by the growing number of start-up companies specialized in this field, the growing number of collaborations from Pharma with  ...  Drug design/selection: Can we "decode" deep learning to interpret results? All patients reflect co-morbidities and poly-pharmacy, how are these being addressed?  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1515/ci-2022-0105">doi:10.1515/ci-2022-0105</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/p7hdoam445dmdmlr7ifprgig7u">fatcat:p7hdoam445dmdmlr7ifprgig7u</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20220428100636/https://www.degruyter.com/document/doi/10.1515/ci-2022-0105/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/93/86/9386835939058f245e64050c6ce7d83f575222b9.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1515/ci-2022-0105"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> degruyter.com </button> </a>

Advanced machine-learning techniques in drug discovery

Moe Elbadawi, Simon Gaisford, Abdul W. Basit
<span title="2020-12-05">2020</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;
In addition, we present emerging techniques and their potential role in drug discovery. The techniques presented herein are anticipated to expand the applicability of ML in drug discovery.  ...  The popularity of machine learning (ML) across drug discovery continues to grow, yielding impressive results. As their use increases, so do their limitations become apparent.  ...  In drug discovery, multitask learning has found application in addressing the effect of multitarget drugs.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.drudis.2020.12.003">doi:10.1016/j.drudis.2020.12.003</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/33290820">pmid:33290820</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/es4pvfn6xjemnluslaowd3x75u">fatcat:es4pvfn6xjemnluslaowd3x75u</a> </span>
<a target="_blank" rel="noopener" href="https://web.archive.org/web/20220218133646/https://discovery.ucl.ac.uk/id/eprint/10118933/9/Basit_1-s2.0-S1359644620305213-main.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/55/5e55f2f410c553cd9f8a1d6dbcf946be1cdd27e9.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/j.drudis.2020.12.003"> <button class="ui left aligned compact blue labeled icon button serp-button"> <i class="external alternate icon"></i> elsevier.com </button> </a>

Editorial: Molecular Dynamics and Machine Learning in Drug Discovery

Sergio Decherchi, Francesca Grisoni, Pratyush Tiwary, Andrea Cavalli
<span title="2021-04-13">2021</span> <i title="Frontiers Media SA"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/zqzewb742bdglfxhkef3ke6cla" style="color: black;">Frontiers in Molecular Biosciences</a> </i> &nbsp;
The deep learning paradigm in particular can be considered a black box methodology as it can be difficult to extract rules or laws from the trained model.  ...  The drug discovery process is very long and expensive, and many factors hamper its final success.  ...  Editorial on the Research Topic Molecular Dynamics and Machine Learning in Drug Discovery The drug discovery process is very long and expensive, and many factors hamper its final success.  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.3389/fmolb.2021.673773">doi:10.3389/fmolb.2021.673773</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/33928128">pmid:33928128</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC8076858/">pmcid:PMC8076858</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/l3366fjrkjaehbqz2nffe6swii">fatcat:l3366fjrkjaehbqz2nffe6swii</a> </span>
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