Relevant bibliographies by topics / Drug design de novo

Contents

  1. Journal articles
  2. Dissertations / Theses
  3. Books
  4. Book chapters
  5. Conference papers
  6. Reports

Academic literature on the topic 'Drug design de novo'

Author: Grafiati
Published: 4 June 2021
Last updated: 10 February 2022

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Journal articles on the topic "Drug design de novo"

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Schneider, Gisbert. "Future De Novo Drug Design." Molecular Informatics 33, no. 6-7 (2014): 397–402. http://dx.doi.org/10.1002/minf.201400034.

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Kaalia, Rama, Ashwin Srinivasan, Amit Kumar, and Indira Ghosh. "ILP-assisted de novo drug design." Machine Learning 103, no. 3 (2016): 309–41. http://dx.doi.org/10.1007/s10994-016-5556-x.

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Grant, Lauren L., and Clarissa S. Sit. "De novo molecular drug design benchmarking." RSC Medicinal Chemistry 12, no. 8 (2021): 1273–80. http://dx.doi.org/10.1039/d1md00074h.

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Deep neural networks (DNNs) used for de novo drug design have different architectures and hyperparameters that impact the final output of suggested drug candidates. Herein we review benchmarking platforms that assess the utility and validity of DNNs.
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Lin, Eugene, Chieh-Hsin Lin, and Hsien-Yuan Lane. "Relevant Applications of Generative Adversarial Networks in Drug Design and Discovery: Molecular De Novo Design, Dimensionality Reduction, and De Novo Peptide and Protein Design." Molecules 25, no. 14 (2020): 3250. http://dx.doi.org/10.3390/molecules25143250.

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A growing body of evidence now suggests that artificial intelligence and machine learning techniques can serve as an indispensable foundation for the process of drug design and discovery. In light of latest advancements in computing technologies, deep learning algorithms are being created during the development of clinically useful drugs for treatment of a number of diseases. In this review, we focus on the latest developments for three particular arenas in drug design and discovery research using deep learning approaches, such as generative adversarial network (GAN) frameworks. Firstly, we re
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Schneider, Gisbert. "ChemInform Abstract: Future De Novo Drug Design." ChemInform 45, no. 42 (2014): no. http://dx.doi.org/10.1002/chin.201442291.

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Zhang, Changsheng, and Luhua Lai. "Towards structure-based protein drug design." Biochemical Society Transactions 39, no. 5 (2011): 1382–86. http://dx.doi.org/10.1042/bst0391382.

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Structure-based drug design for chemical molecules has been widely used in drug discovery in the last 30 years. Many successful applications have been reported, especially in the field of virtual screening based on molecular docking. Recently, there has been much progress in fragment-based as well as de novo drug discovery. As many protein–protein interactions can be used as key targets for drug design, one of the solutions is to design protein drugs based directly on the protein complexes or the target structure. Compared with protein–ligand interactions, protein–protein interactions are more
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Nicolaou, Christos A., Joannis Apostolakis, and Costas S. Pattichis. "De Novo Drug Design Using Multiobjective Evolutionary Graphs." Journal of Chemical Information and Modeling 49, no. 2 (2009): 295–307. http://dx.doi.org/10.1021/ci800308h.

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Popova, Mariya, Olexandr Isayev, and Alexander Tropsha. "Deep reinforcement learning for de novo drug design." Science Advances 4, no. 7 (2018): eaap7885. http://dx.doi.org/10.1126/sciadv.aap7885.

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Fischer, Thomas, Silvia Gazzola, and Rainer Riedl. "Approaching Target Selectivity by De Novo Drug Design." Expert Opinion on Drug Discovery 14, no. 8 (2019): 791–803. http://dx.doi.org/10.1080/17460441.2019.1615435.

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Hartenfeller, Markus, and Gisbert Schneider. "Enabling future drug discovery by de novo design." WIREs Computational Molecular Science 1, no. 5 (2011): 742–59. http://dx.doi.org/10.1002/wcms.49.

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Dissertations / Theses on the topic "Drug design de novo"

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Chu, Yunhan. "Development of methods for de novo design of functional drugs and catalyst compounds." Doctoral thesis, Norges teknisk-naturvitenskapelige universitet, Institutt for kjemi, 2011. http://urn.kb.se/resolve?urn=urn:nbn:no:ntnu:diva-14836.

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Douguet, Dominique. "Etude des interactions protéine-protéine et protéine-ligand par bio- et chimie-informatique structurale : Identification de petites molécules bio-actives." Habilitation à diriger des recherches, Université de Nice Sophia-Antipolis, 2007. http://tel.archives-ouvertes.fr/tel-00320089.

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Mes recherches ont eu pour objectif de concilier deux aspects complémentaires de la bioinformatique structurale : la modélisation de la structure 3D des protéines et la modélisation des petites molécules modulatrices des premières. La connaissance de la structure tridimensionnelle des protéines est un élément déterminant pour la compréhension fine de leur mécanisme d'action et indispensable pour le développement d'approches thérapeutiques rationnelles. Ainsi, l'identification et l'analyse structurale des sites de fixation de leurs ligands (protéine ou petite molécule) permettent d'envisager la
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Bueno, Renata Vieira. "Planejamento de novos candidatos a fármacos tuberculostáticos: modelagem molecular e QSAR." Universidade Federal de Goiás, 2013. http://repositorio.bc.ufg.br/tede/handle/tede/3324.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2014-10-06T17:04:41Z No. of bitstreams: 2 Dissertação - Renata Vieira Bueno - 2013.pdf: 10302942 bytes, checksum: c2dc51ba669f5ba3c0e30c60904d357d (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2014-10-09T15:54:05Z (GMT) No. of bitstreams: 2 license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5) Dissertação - Renata Vieira Bueno - 2013.pdf: 10302942 bytes, checksum: c2dc51ba669f5ba3c0e30c60904d357d (MD5)<br>Ma
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Silva, Arthur de Carvalho e. "Planejamento e identificação “in silico” de novos candidatos a protótipos de fármacos antitumorais." Universidade Federal de Goiás, 2015. http://repositorio.bc.ufg.br/tede/handle/tede/5989.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2016-08-25T11:32:45Z No. of bitstreams: 2 Dissertação - Arthur de Carvalho e Silva - 2015.pdf: 4860571 bytes, checksum: 89e248888020f7d914c855c172812411 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2016-08-25T11:33:41Z (GMT) No. of bitstreams: 2 Dissertação - Arthur de Carvalho e Silva - 2015.pdf: 4860571 bytes, checksum: 89e248888020f7d914c855c172812411 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<b
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Salum, Lívia de Barros. "Estudos in silico no planejamento de candidatos a novos fármacos na terapia do câncer de mama e de reposição hormonal." Universidade de São Paulo, 2007. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-09042008-121318/.

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Os estrógenos exercem importantes efeitos fisiológicos através dos dois subtipos dos receptores de estrógeno humanos (hERs), alfa (hER?) e beta (hER?). Enquanto hER? é um importante alvo macromolecular no desenvolvimento de fármacos para o tratamento do câncer de mama, hER? é um alvo promissor no desenvolvimento de agentes terapêuticos para a terapia de reposição hormonal. O progresso no planejamento de moduladores apresentando maior potência, afinidade e seletividade, entretanto, requer a otimização múltipla de interações intermoleculares fármaco-receptor. A Química Medicinal moderna, de fort
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Silva, Bárbara Athayde Vaz Galvão da. "Aplicação de metodologias do CADD (Computer-Aided Drug Design) a um conjunto de pirrolidina carboxamidas: mapeamento do farmacóforo e planejamento de novos protótipos tuberculostáticos potenciais." Universidade de São Paulo, 2012. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-10032013-232818/.

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A situação da tuberculose (TB) foi alterada de forma significativa pela síndrome de imunodeficiência adquirida (SIDA ou AIDS) e pelo aparecimento de novas cepas do Mycobacterium tuberculosis resistentes ao tratamento quimioterápico, que justificariam a pesquisa de novos agentes antimicobacterianos. Alvos interessantes têm emergido para o planejamento racional de novos fármacos contra a TB, particularmente, considerando processos metabólicos específicos que ocorrem durante a biossíntese da parede celular micobacteriana e que envolvem a síntese de ácidos graxos (FAS-II, fatty acid synthase). O s
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Melo, Filho Cleber Camilo de. "Planejamento e identificação de novos agentes esquistossomicidas a partir de estratégias em química medicinal." Universidade Federal de Goiás, 2014. http://repositorio.bc.ufg.br/tede/handle/tede/3614.

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Submitted by Marlene Santos (marlene.bc.ufg@gmail.com) on 2014-11-13T17:53:26Z No. of bitstreams: 2 dissertacao - Cleber Camilo de Melo Filho - 2014.pdf: 4135177 bytes, checksum: 8cda88d9da11bbe2de5d43dbb24799a9 (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86306 (MD5)<br>Approved for entry into archive by Jaqueline Silva (jtas29@gmail.com) on 2014-11-17T15:09:35Z (GMT) No. of bitstreams: 2 dissertacao - Cleber Camilo de Melo Filho - 2014.pdf: 4135177 bytes, checksum: 8cda88d9da11bbe2de5d43dbb24799a9 (MD5) license_rdf: 23148 bytes, checksum: 9da0b6dfac957114c6a7714714b86
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Primi, Marina Candido. "Candidatos a novos agentes tuberculostáticos: planejamento e sí­ntese de inibidores da fosfopanteteí­na adenililtransferase." Universidade de São Paulo, 2018. http://www.teses.usp.br/teses/disponiveis/9/9138/tde-11062018-113048/.

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A tuberculose (TB) é uma das maiores causas de morte por infecção no mundo, sendo que, em 2015, registraram-se 10,4 milhões de novos casos. O agente etiológico da doença, o Mycobacterium tuberculosis (Mtb), apresenta altos níveis de resistência frente aos quimioterápicos disponíveis para o tratamento da TB. Além disso, a terapia atual da doença explora poucos alvos essenciais ao Mtb. Neste sentido, explorar novos alvos, essenciais ao crescimento e sobrevivência da micobactéria é de grande interesse e poderia gerar fármacos mais efetivos, eficazes contra cepas resistentes e a forma latente da T
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Braga, Rodolpho de Campos. "Estratégias integradas em Química Medicinal para a identificação de novos compostos bioativos contra Leishmania infantum." Universidade Federal de Goiás, 2015. http://repositorio.bc.ufg.br/tede/handle/tede/6276.

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Submitted by Luciana Ferreira (lucgeral@gmail.com) on 2016-09-27T11:23:07Z No. of bitstreams: 2 Tese - Rodolpho de Campos Braga - 2015.pdf: 15048949 bytes, checksum: 8c5fe5ec8f286e33101963872c33d8d5 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Approved for entry into archive by Luciana Ferreira (lucgeral@gmail.com) on 2016-09-27T11:26:29Z (GMT) No. of bitstreams: 2 Tese - Rodolpho de Campos Braga - 2015.pdf: 15048949 bytes, checksum: 8c5fe5ec8f286e33101963872c33d8d5 (MD5) license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5)<br>Made available
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Stevanatto, Karime Bittar. "Identificação de novos inibidores da migração celular em células de câncer de mama e próstata." Universidade de São Paulo, 2008. http://www.teses.usp.br/teses/disponiveis/76/76132/tde-28012009-090145/.

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Câncer é a proliferação descontrolada de células anormais do organismo. As células cancerosas podem se transferir para outras partes do corpo onde passam a crescer e substituir o tecido sadio, num processo conhecido como metástase. De um total de 58 milhões de mortes ocorridas no mundo em 2007, o câncer foi responsável por 7,6 milhões. O câncer de mama é o segundo tipo de câncer mais freqüente no mundo, sendo o mais comum entre as mulheres. A cada ano, cerca de 20% dos novos casos de câncer em mulheres são de mama. No que diz respeito a valores absolutos, o câncer de próstata é o sexto tipo de
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Books on the topic "Drug design de novo"

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Schneider, Gisbert, ed. De novo Molecular Design. Wiley-VCH Verlag GmbH & Co. KGaA, 2013. http://dx.doi.org/10.1002/9783527677016.

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Merz, Kenneth M., Dagmar Ringe, and Charles H. Reynolds, eds. Drug Design. Cambridge University Press, 2009. http://dx.doi.org/10.1017/cbo9780511730412.

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Flower, Darren R., ed. Drug Design. Royal Society of Chemistry, 2002. http://dx.doi.org/10.1039/9781847550705.

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Computational drug design. John Wiley & Sons, 2009.

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Truhlar, Donald G. Rational Drug Design. Springer New York, 1999.

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Mavromoustakos, Thomas, and Tahsin F. Kellici, eds. Rational Drug Design. Springer New York, 2018. http://dx.doi.org/10.1007/978-1-4939-8630-9.

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Truhlar, Donald G., W. Jeffrey Howe, Anthony J. Hopfinger, Jeff Blaney, and Richard A. Dammkoehler, eds. Rational Drug Design. Springer New York, 1999. http://dx.doi.org/10.1007/978-1-4612-1480-9.

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Banting, Lee, and Tim Clark, eds. Drug Design Strategies. Royal Society of Chemistry, 2012. http://dx.doi.org/10.1039/9781849733403.

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Livingstone, David J., and Andrew M. Davis, eds. Drug Design Strategies. Royal Society of Chemistry, 2011. http://dx.doi.org/10.1039/9781849733410.

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Zheng, Yi, ed. Rational Drug Design. Humana Press, 2012. http://dx.doi.org/10.1007/978-1-62703-008-3.

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Book chapters on the topic "Drug design de novo"

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Schneider, Gisbert, Markus Hartenfeller, and Ewgenij Proschak. "De novo Drug Design." In Lead Generation Approaches in Drug Discovery. John Wiley & Sons, Inc., 2010. http://dx.doi.org/10.1002/9780470584170.ch6.

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Hartenfeller, Markus, and Gisbert Schneider. "De Novo Drug Design." In Methods in Molecular Biology. Humana Press, 2010. http://dx.doi.org/10.1007/978-1-60761-839-3_12.

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Kutchukian, Peter S., Salla I. Virtanen, Eugen Lounkine, Meir Glick, and Eugene I. Shakhnovich. "Construction of Drug-Like Compounds by Markov Chains." In De novo Molecular Design. Wiley-VCH Verlag GmbH & Co. KGaA, 2013. http://dx.doi.org/10.1002/9783527677016.ch13.

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Bohacek, Regine, Colin Mcmartin, Peter Glunz, and Daniel H. Rich. "Growmol, A De novo Computer Program, and its Application to Thermolysin and Pepsin: Results of the Design and Synthesis of a Novel Inhibitor." In Rational Drug Design. Springer New York, 1999. http://dx.doi.org/10.1007/978-1-4612-1480-9_9.

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Engkvist, Ola, Josep Arús-Pous, Esben Jannik Bjerrum, and Hongming Chen. "Chapter 13. Molecular De Novo Design Through Deep Generative Models." In Artificial Intelligence in Drug Discovery. Royal Society of Chemistry, 2020. http://dx.doi.org/10.1039/9781788016841-00272.

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Liu, Xuhan, Adriaan P. IJzerman, and Gerard J. P. van Westen. "Computational Approaches for De Novo Drug Design: Past, Present, and Future." In Methods in Molecular Biology. Springer US, 2020. http://dx.doi.org/10.1007/978-1-0716-0826-5_6.

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Oprea, Tudor I., Chris M. W. Ho, and Garland R. Marshall. "De Novo Design." In ACS Symposium Series. American Chemical Society, 1995. http://dx.doi.org/10.1021/bk-1995-0589.ch005.

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Briem, H. "De Novo Design Methods." In Small Molecule — Protein Interactions. Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-662-05314-0_10.

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Meyer, Cindy, Ulrich Hahn, and Andrew E. Torda. "RNA Aptamer Design." In De novo Molecular Design. Wiley-VCH Verlag GmbH & Co. KGaA, 2013. http://dx.doi.org/10.1002/9783527677016.ch21.

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Saven, Jeffery G. "De NovoComputational Protein Design." In De novo Molecular Design. Wiley-VCH Verlag GmbH & Co. KGaA, 2013. http://dx.doi.org/10.1002/9783527677016.ch19.

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Conference papers on the topic "Drug design de novo"

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Winter, R., F. Montanari, and DA Clevert. "Deep learning for de novo drug design." In Interdisziplinärer Kongress | Ultraschall 2019 – 43. Dreiländertreffen DEGUM | ÖGUM | SGUM. Georg Thieme Verlag KG, 2019. http://dx.doi.org/10.1055/s-0039-1695913.

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Li, Hongjian, Kwong-Sak Leung, Chun Ho Chan, Hei Lun Cheung, and Man-Hon Wong. "iSyn: WebGL-Based Interactive De Novo Drug Design." In 2014 18th International Conference on Information Visualisation (IV). IEEE, 2014. http://dx.doi.org/10.1109/iv.2014.10.

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Mandhana, Vedang, and Rutuja Taware. "De novo drug design using self attention mechanism." In SAC '20: The 35th ACM/SIGAPP Symposium on Applied Computing. ACM, 2020. http://dx.doi.org/10.1145/3341105.3374024.

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Murray, Christopher W., David E. Clark, A. David Frenkel, et al. "Ligand: A new automated system for de novo drug design." In The first European conference on computational chemistry (E.C.C.C.1). AIP, 1995. http://dx.doi.org/10.1063/1.47765.

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Santos, Beatriz P., Maryam Abbasi, Tiago Pereira, Bernardete Ribeiro, and Joel P. Arrais. "Optimizing Recurrent Neural Network Architectures for De Novo Drug Design." In 2021 IEEE 34th International Symposium on Computer-Based Medical Systems (CBMS). IEEE, 2021. http://dx.doi.org/10.1109/cbms52027.2021.00067.

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Ho and Marshall. "De novo design of ligands /spl lsqb/automated drug design/spl rsqb/." In Proceedings of the Twenty-Seventh Annual Hawaii International Conference on System Sciences. IEEE Comput. Soc. Press, 1994. http://dx.doi.org/10.1109/hicss.1994.323575.

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Moulder, Stacy L., Tara Baetz, Virginia Borges, et al. "Abstract A143: ARRY-380, a selective HER2 inhibitor: From drug design to clinical evaluation." In Abstracts: AACR-NCI-EORTC International Conference: Molecular Targets and Cancer Therapeutics--Nov 12-16, 2011; San Francisco, CA. American Association for Cancer Research, 2011. http://dx.doi.org/10.1158/1535-7163.targ-11-a143.

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Cumaraswamy, Abbarna A., and Patrick T. Gunning. "Abstract B224: Structure-based drug design of signal transducers and activator of transcription 5 inhibitors." In Abstracts: AACR-NCI-EORTC International Conference: Molecular Targets and Cancer Therapeutics--Nov 12-16, 2011; San Francisco, CA. American Association for Cancer Research, 2011. http://dx.doi.org/10.1158/1535-7163.targ-11-b224.

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Pašalić Kreso, Adila. "NAPUŠTANJE TEMELJNIH VRIJEDNOSTI ZAVNOBIH-a ETNOPOLITIZACIJOM I SEGREGACIJOM OBRAZOVNOG SISTEMA BIH." In Međunarodna naučna konferencija-75. GODIŠNJICA PRVOG ZASJEDANJA ZAVNOBIH-a: POVIJESNA UTEMELJENOST OBNOVLJENE DRŽAVNOSTI BOSNE I HERCEGOVINE U 20. I 21. STOLJEĆU. Academy of Sciences and Arts of Bosnia and Herzegovina, 2019. http://dx.doi.org/10.5644/pi2019.179.17.

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U ovom radu fokus neće biti na iznalaženju novih historijskih dokumenata niti novih dokaza o vrijednostima ZAVNOBiH-a u pogledu obrazovanja i kulturno-prosvjetnog djelovanja u formiranju “novog čovjeka”, “graditelja socijalističkog društva”. Svi važni dokumenti, ili najveći dio njih, već su poznati, sakupljeni i objavljeni i interpretirani. Težište ovog rada će biti više usmjereno ka podcrtavanju i reafirmiranju onih vrijednosti ZAVNOBiH-a koje i danas imaju univerzalni globalni karakter i koje prepoznajemo u dokumentima međunarodnih tijela i organizacija (UN, EU, OECD, UNESCO i sl.) ili u obr
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Merinopoulos, Ioannis, Upul Wickramarachchi, James Wardley, et al. "74 Day case drug coated balloon only angioplasty for de novo coronary artery disease." In British Cardiovascular Society Annual Conference ‘Digital Health Revolution’ 3–5 June 2019. BMJ Publishing Group Ltd and British Cardiovascular Society, 2019. http://dx.doi.org/10.1136/heartjnl-2019-bcs.72.

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Reports on the topic "Drug design de novo"

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Hecht, Michael H. Design of De Novo Beta-Sheet Proteins. Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada413717.

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Anderson, Burt, Richard Heller, Ed Turos, and Mark Mclaughlin. Drug Discovery, Design and Delivery. Defense Technical Information Center, 2012. http://dx.doi.org/10.21236/ada563482.

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Marshall, G. R. De novo design of ligands for metal separation. 1998 annual progress report. Office of Scientific and Technical Information (OSTI), 1998. http://dx.doi.org/10.2172/13746.

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Marks, James. Structural Basis of EGFR Dimerization for Drug Design. Defense Technical Information Center, 2000. http://dx.doi.org/10.21236/ada396569.

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Marshall, Garland, R. De Novo Design of Ligands for Metal Separation - Final Report - 09/15/1996 - 09/14/2000. Office of Scientific and Technical Information (OSTI), 2001. http://dx.doi.org/10.2172/790171.

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Gaynor, Martin, Jian Li, and William Vogt. Is Drug Coverage a Free Lunch? Cross-Price Elasticities and the Design of Prescription Drug Benefits. National Bureau of Economic Research, 2006. http://dx.doi.org/10.3386/w12758.

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Avery, Mitchell A. Directed Synthesis of New Antimalarials Using Computer Aided Drug Design. Defense Technical Information Center, 1995. http://dx.doi.org/10.21236/ada303867.

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Avery, Mitchell A. Directed Synthesis of New Antimalarials using Computer Aided Drug Design. Defense Technical Information Center, 1995. http://dx.doi.org/10.21236/ada304919.

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Nilmeier, J., J. Fattebert, M. Jacobson, and C. Kalyanaraman. Quantum mechanical approaches to in silico enzyme characterization and drug design. Office of Scientific and Technical Information (OSTI), 2012. http://dx.doi.org/10.2172/1034511.

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Montal, Mauricio. Combinatorial Strategies and Hypothesis-Based Drug Design in Drug Discovery Targeted to the Protease and Channel Activities of Botulinum Toxin A. Defense Technical Information Center, 2002. http://dx.doi.org/10.21236/ada400463.

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