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Crystallography companion agent for high-throughput materials discovery [article]

Phillip M. Maffettone, Lars Banko, Peng Cui, Yury Lysogorskiy, Marc A. Little, Daniel Olds, Alfred Ludwig, Andrew I. Cooper
<span title="2021-03-17">2021</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>

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The discovery of new structural and functional materials is driven by phase identification, often using X-ray diffraction (XRD).  ...  Starting from structural databases, we train an ensemble model using a physically accurate synthetic dataset, which output probabilistic classifications -- rather than absolutes -- to overcome the overconfidence  ...  Accelerating materials discovery with total scattering via machine learning, the Leverhulme Trust via the Leverhulme Research Centre for Functional Materials Design, and German Research Foundation (DFG  ... 
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Phillip M. Maffettone, Lars Banko, Peng Cui, Yury Lysogorskiy, Marc A. Little, Daniel Olds, Alfred Ludwig, Andrew I. Cooper. "Crystallography companion agent for high-throughput materials discovery." arXiv (2021)

Chemoinformatics and Drug Discovery

Jun Xu, Arnold Hagler
<span title="2002-08-30">2002</span> <i title="MDPI AG"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/dstyyzbt45gknhqqjsh45p55h4" style="color: black;">Molecules</a> </i> &nbsp;

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The applications of cheminformatics in drug discovery, such as compound selection, virtual library generation, virtual high throughput screening, HTS data mining, and in silico ADMET are discussed.  ...  The main data mining approaches used in cheminformatics, such as descriptor computations, structural similarity matrices, and classification algorithms, are outlined.  ...  Sequential HTS screens compounds iteratively for activity, analyzes the results and, selects a new set of compounds for next screening, based on what has been learned from the previous screens.  ... 
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Jun Xu, Arnold Hagler. "Chemoinformatics and Drug Discovery." Molecules 7.8 (2002) 566-600

New developments on the cheminformatics open workflow environment CDK-Taverna

Andreas Truszkowski, Kalai Jayaseelan, Stefan Neumann, Egon L Willighagen, Achim Zielesny, Christoph Steinbeck
<span title="">2011</span> <i title="Springer Nature"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/5aubiwi6v5beng6iqzj577kiaa" style="color: black;">Journal of Cheminformatics</a> </i> &nbsp;

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Finally the data analysis capabilities are extended with new workers that provide access to the open-source WEKA library for clustering and machine learning as well as training and test set partitioning  ...  The new features are outlined with usage scenarios.  ...  Acknowledgements The authors express their gratitude to the teams and communities of Taverna, CDK and WEKA for creating and developing these open tools.  ... 
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Citation

Andreas Truszkowski, Kalai Jayaseelan, Stefan Neumann, Egon L Willighagen, Achim Zielesny, Christoph Steinbeck. "New developments on the cheminformatics open workflow environment CDK-Taverna." Journal of Cheminformatics 3.1 (2011) 54

Moderating effects of technology on the experience of loneliness in old age

R. Kaspar
<span title="2002-01-01">2002</span> <i title="International Society for Gerontechnology (ISG)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/mpt6hhrrcnhrdl2rzxxm4jrtcm" style="color: black;">Gerontechnology</a> </i> &nbsp;

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Objective: The aim of the project was to determine the response of older adults to a CD-ROM based multi-media program developed integrating geriatric learning and technology principles, with the desired  ...  The older subjects benefited more from the graphical aid while the younger subjects performed better with the screen phone.  ...  research activities with the aim of the research program, i.e., creating the new social conditions of the continuous integration toward "the Society for All".  ... 
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R. Kaspar. "Moderating effects of technology on the experience of loneliness in old age." Gerontechnology 2.1 (2002)

Autonomous discovery in the chemical sciences part II: Outlook

Connor W Coley, Natalie S Eyke, Klavs F. Jensen
<span title="2019-09-25">2019</span> <i title="Wiley"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/yvxuqnndanecfkaawvplfvqzdi" style="color: black;">Angewandte Chemie International Edition</a> </i> &nbsp;

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<span title="2020-03-30">2020</span> <span class="release-stage" >pre-print</span> <span class="external-identifiers"> <a target="_blank" rel="external noopener" href="https://arxiv.org/abs/2003.13755v1">arXiv:2003.13755v1</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/6n66h7tv7vhgfnpvfhcsgetw5e">fatcat:6n66h7tv7vhgfnpvfhcsgetw5e</a> </span>
The majority of this Review defines a large set of open research directions, including improving our ability to work with complex data, build empirical models, automate both physical and computational  ...  We must carefully consider how they have been and can be applied to future problems of chemical discovery in order to effectively design and interact with future autonomous platforms.  ...  This work was supported by the Machine Learning for Pharmaceutical Discovery and Synthesis Consortium and the DARPA Make-It program under contract ARO W911NF-16-2-0023.  ... 
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Connor W Coley, Natalie S Eyke, Klavs F. Jensen. "Autonomous discovery in the chemical sciences part II: Outlook." Angewandte Chemie International Edition 59.52 (2019)

A reusable iterative optimization software library to solve combinatorial problems with approximate reasoning [article]

Andreas Raggl, Wolfgang Slany
<span title="1998-12-15">1998</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>

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Real world combinatorial optimization problems such as scheduling are typically too complex to solve with exact methods.  ...  We present a combination of approximate reasoning based constraints and iterative optimization based heuristics that help to model and solve such problems in a framework of C++ software libraries called  ...  Future work lies in comparing our work to approaches from knowledge acquisition (e.g., human expert models, cooperative knowledge base tuning), machine learning (e.g., case base reasoning), as well as  ... 
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Andreas Raggl, Wolfgang Slany. "A reusable iterative optimization software library to solve combinatorial problems with approximate reasoning." arXiv (1998)

A reusable iterative optimization software library to solve combinatorial problems with approximate reasoning

Andreas Raggl, Wolfgang Slany
<span title="">1998</span> <i title="Elsevier BV"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/sy2zvsxl4vdejh3zsp3utmplry" style="color: black;">International Journal of Approximate Reasoning</a> </i> &nbsp;

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Real world combinatorial optimization problems such as scheduling are typically too complex to solve with exact methods.  ...  We present a combination of approximate reasoning based constraints and iterative optimization based heuristics that help to model and solve such problems in a framework of C++ software libraries called  ...  Future work lies in comparing our work to approaches from knowledge acquisition (e.g., human expert models, cooperative knowledge base tuning), machine learning (e.g., case base reasoning), as well as  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.1016/s0888-613x(98)10002-6">doi:10.1016/s0888-613x(98)10002-6</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/qxbuyl2edrfmjpepjycvanwrcm">fatcat:qxbuyl2edrfmjpepjycvanwrcm</a> </span>
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Citation

Andreas Raggl, Wolfgang Slany. "A reusable iterative optimization software library to solve combinatorial problems with approximate reasoning." International Journal of Approximate Reasoning 19.1-2 (1998) 161-191

Advances in diversity profiling and combinatorial series design [chapter]

Dimitris K. Agrafiotis, James C. Myslik, F. Raymond Salemme
<span title="">1999</span> <i title="Springer Netherlands"> Annual Reports in Combinatorial Chemistry and Molecular Diversity </i> &nbsp;

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This paper reviews some of the most important computational work in the field of diversity profiling and combinatorial library design, with particular emphasis on methodology and applications.  ...  Rapid advances in synthetic and screening technology have recently enabled the simultaneous synthesis and biological evaluation of large chemical libraries containing hundreds to tens of thousands of compounds  ...  New therapeutic agents are typically generated by identifying a lead compound, and creating variants of that compound in a systematic and directed fashion.  ... 
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Citation

Dimitris K. Agrafiotis, James C. Myslik, F. Raymond Salemme. "Advances in diversity profiling and combinatorial series design." Annual Reports in Combinatorial Chemistry and Molecular Diversity (1999) 71-92

What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery

Edward O. Pyzer-Knapp, Changwon Suh, Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Alán Aspuru-Guzik
<span title="">2015</span> <i title="Annual Reviews"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/ixr4m4evbndnnhg74jqrjqzsfq" style="color: black;">Annual review of materials research (Print)</a> </i> &nbsp;

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an indepth discussion of the generation of molecular libraries.  ...  Additionally advice on the storing, analysis and visualization of data is given, based upon extensive experience in the group. www.annualreviews.org • What is High Throughput Virtual Screening?  ...  ACKNOWLEDGMENTS The authors wish to thank Martin Blood-Forsythe and Suleyman Er for helpful discussions. The PI also wishes to acknowledge Samsung Electronics Co., Ltd.  ... 
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Edward O. Pyzer-Knapp, Changwon Suh, Rafael Gómez-Bombarelli, Jorge Aguilera-Iparraguirre, Alán Aspuru-Guzik. "What Is High-Throughput Virtual Screening? A Perspective from Organic Materials Discovery." Annual review of materials research (Print) 45.1 (2015) 195-216

Hypernetworks: A Molecular Evolutionary Architecture for Cognitive Learning and Memory

Byoung-Tak Zhang
<span title="">2008</span> <i title="Institute of Electrical and Electronics Engineers (IEEE)"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/x56wk4aznnehjnnlaxh66hctcq" style="color: black;">IEEE Computational Intelligence Magazine</a> </i> &nbsp;

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We demonstrate the generative learning capability of the hypernetworks to simulate linguistic recall memory, visual imagery, and language-vision crossmodal translation based on a video corpus of movies  ...  We argue that without cognitive learning the goal of achieving human-level synthetic intelligence is far from completion.  ...  The old memory is updated by partially adding new hyperedges from a new observation or by removing those conflicting with the new example pattern.  ... 
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Byoung-Tak Zhang. "Hypernetworks: A Molecular Evolutionary Architecture for Cognitive Learning and Memory." IEEE Computational Intelligence Magazine 3.3 (2008) 49-63

Structure motif centric learning framework for inorganic crystalline systems [article]

Huta R. Banjade, Sandro Hauri, Shanshan Zhang, Francesco Ricci, Geoffroy Hautier, Slobodan Vucetic, Qimin Yan
<span title="2020-07-08">2020</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>

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To demonstrate the novel use of structure motif information, we show that a motif-centric learning framework can be effectively created by combining motif information with the recently developed atom-based  ...  Incorporation of physical principles in a network-based machine learning (ML) architecture is a fundamental step toward the continued development of artificial intelligence for materials science and condensed  ...  Combinatorial screening for new materials in unconstrained composition space with machine learning Prediction. Phys. Rev. B. 89, 94104 (2014). 51.  ... 
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Huta R. Banjade, Sandro Hauri, Shanshan Zhang, Francesco Ricci, Geoffroy Hautier, Slobodan Vucetic, Qimin Yan. "Structure motif centric learning framework for inorganic crystalline systems." arXiv (2020)

A Review on Recent Rational Approaches to Drug Design, Development and Its Discovery

Bisht Dheeraj, Kamal Kant Arya Rajeshwar, Raj Pal Govind, Pratap Singh Ravindra
<span title="2020-10-08">2020</span> <i title="International Journal of Pharma and Bio Sciences"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/gvzrb7u4pfcbpivmwt6kb3m344" style="color: black;">International Journal of Pharma and Bio Sciences</a> </i> &nbsp;

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In the rational drug design, structure-based designing, combinatorial drug designing and computer aided drug design techniques are employed.  ...  This review discusses in detail about the fabrication of a successful drug candidate using multidisciplinary perspective of combinatorial chemistry with gene expression analysis, structure based and artificial  ...  epithelial cells. the production of new chemical entities, while drug-structure repositioning make old drug in new cloths.  ... 
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<a target="_blank" rel="noopener" href="https://web.archive.org/web/20201105174202/https://www.ijlpr.com/admin/php/uploads/579_pdf.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/13/30/133072384aced3a4b3488a287e510558074a6883.180px.jpg" alt="fulltext thumbnail" loading="lazy"> </div> </button> </a> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.22376/ijpbs/lpr.2020.10.4.p96-108"> <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>
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Bisht Dheeraj, Kamal Kant Arya Rajeshwar, Raj Pal Govind, Pratap Singh Ravindra. "A Review on Recent Rational Approaches to Drug Design, Development and Its Discovery." International Journal of Pharma and Bio Sciences 10.4 (2020)

LIFT: Reinforcement Learning in Computer Systems by Learning From Demonstrations [article]

Michael Schaarschmidt, Alexander Kuhnle, Ben Ellis, Kai Fricke, Felix Gessert, Eiko Yoneki
<span title="2018-08-23">2018</span> <i > arXiv </i> &nbsp; <span class="release-stage" >pre-print</span>

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Recent successes in combining deep neural networks with reinforcement learning have sparked significant new interest in this domain.  ...  Reinforcement learning approaches have long appealed to the data management community due to their ability to learn to control dynamic behavior from raw system performance.  ...  , or just learn from new observations.  ... 
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Michael Schaarschmidt, Alexander Kuhnle, Ben Ellis, Kai Fricke, Felix Gessert, Eiko Yoneki. "LIFT: Reinforcement Learning in Computer Systems by Learning From Demonstrations." arXiv (2018)

Alkaloids in Contemporary Drug Discovery to Meet Global Disease Needs

Sharna-kay Daley, Geoffrey A. Cordell
<span title="2021-06-22">2021</span> <i title="MDPI AG"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/dstyyzbt45gknhqqjsh45p55h4" style="color: black;">Molecules</a> </i> &nbsp;

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The necessity for a new international paradigm for natural product discovery and development for the treatment of multidrug resistant organisms, and rare and neglected tropical diseases in the era of the  ...  An overview is presented of the well-established role of alkaloids in drug discovery, the application of more sustainable chemicals, and biological approaches, and the implementation of information systems  ...  and somewhat empirical approach, it was the basis for the explorations of combinatorial chemistry with large libraries of synthetic compounds [188] .  ... 
<span class="external-identifiers"> <a target="_blank" rel="external noopener noreferrer" href="https://doi.org/10.3390/molecules26133800">doi:10.3390/molecules26133800</a> <a target="_blank" rel="external noopener" href="https://www.ncbi.nlm.nih.gov/pubmed/34206470">pmid:34206470</a> <a target="_blank" rel="external noopener" href="https://pubmed.ncbi.nlm.nih.gov/PMC8270272/">pmcid:PMC8270272</a> <a target="_blank" rel="external noopener" href="https://fatcat.wiki/release/jgykalewjrghtcfa6k3ubnadgu">fatcat:jgykalewjrghtcfa6k3ubnadgu</a> </span>
<span class="ui label basic orange small" title="Directory of Open Access Journals">DOAJ</span>
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Sharna-kay Daley, Geoffrey A. Cordell. "Alkaloids in Contemporary Drug Discovery to Meet Global Disease Needs." Molecules 26.13 (2021) 3800

Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence

José T. Moreira-Filho, Arthur C. Silva, Rafael F. Dantas, Barbara F. Gomes, Lauro R. Souza Neto, Jose Brandao-Neto, Raymond J. Owens, Nicholas Furnham, Bruno J. Neves, Floriano P. Silva-Junior, Carolina H. Andrade
<span title="2021-05-31">2021</span> <i title="Frontiers Media SA"> <a target="_blank" rel="noopener" href="https://fatcat.wiki/container/t7exsmmojvgjnhq3pflf7pk6zq" style="color: black;">Frontiers in Immunology</a> </i> &nbsp;

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This, and the lack of efficacy of praziquantel against juvenile worms, highlights the urgency for new antischistosomal therapies.  ...  The control and treatment of this neglected tropical disease is based on a single drug, praziquantel, which raises concerns about the development of drug resistance.  ...  ACKNOWLEDGMENTS RO, NF, and JB-N thank Diamond Light Source UK for the XChem facility time and the use of beamline I04-1 (Proposal LB16978).  ... 
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José T. Moreira-Filho, Arthur C. Silva, Rafael F. Dantas, Barbara F. Gomes, Lauro R. Souza Neto, Jose Brandao-Neto, Raymond J. Owens, Nicholas Furnham, Bruno J. Neves, Floriano P. Silva-Junior, Carolina H. Andrade. "Schistosomiasis Drug Discovery in the Era of Automation and Artificial Intelligence." Frontiers in Immunology (2021) 642383

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