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Material Type: Artigo
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Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictionsRodríguez-Pérez, Raquel ; Bajorath, JürgenJournal of computer-aided molecular design, 2020-10, Vol.34 (10), p.1013-1026 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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A review on animal–robot interaction: from bio-hybrid organisms to mixed societiesRomano, Donato ; Donati, Elisa ; Benelli, Giovanni ; Stefanini, CesareBiological cybernetics, 2019-06, Vol.113 (3), p.201-225 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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Material Type: Artigo
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Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichmentsMadhavi Sastry, G. ; Adzhigirey, Matvey ; Day, Tyler ; Annabhimoju, Ramakrishna ; Sherman, WoodyJournal of computer-aided molecular design, 2013-03, Vol.27 (3), p.221-234 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
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Material Type: Artigo
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Estimation of the size of drug-like chemical space based on GDB-17 dataPolishchuk, P. G. ; Madzhidov, T. I. ; Varnek, A.Journal of computer-aided molecular design, 2013-08, Vol.27 (8), p.675-679 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
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Material Type: Artigo
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Guidelines for the analysis of free energy calculationsKlimovich, Pavel V. ; Shirts, Michael R. ; Mobley, David L.Journal of computer-aided molecular design, 2015-05, Vol.29 (5), p.397-411 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Lessons learned from comparing molecular dynamics engines on the SAMPL5 datasetShirts, Michael R. ; Klein, Christoph ; Swails, Jason M. ; Yin, Jian ; Gilson, Michael K. ; Mobley, David L. ; Case, David A. ; Zhong, Ellen D.Journal of computer-aided molecular design, 2017-01, Vol.31 (1), p.147-161 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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D3R Grand Challenge 2: blind prediction of protein–ligand poses, affinity rankings, and relative binding free energiesGaieb, Zied ; Liu, Shuai ; Gathiaka, Symon ; Chiu, Michael ; Yang, Huanwang ; Shao, Chenghua ; Feher, Victoria A. ; Walters, W. Patrick ; Kuhn, Bernd ; Rudolph, Markus G. ; Burley, Stephen K. ; Gilson, Michael K. ; Amaro, Rommie E.Journal of computer-aided molecular design, 2018-01, Vol.32 (1), p.1-20 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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A computational theory of visual receptive fieldsLindeberg, TonyBiological cybernetics, 2013-12, Vol.107 (6), p.589-635 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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Material Type: Artigo
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Distribution of axon diameters in cortical white matter: an electron-microscopic study on three human brains and a macaqueLiewald, Daniel ; Miller, Robert ; Logothetis, Nikos ; Wagner, Hans-Joachim ; Schüz, AlmutBiological cybernetics, 2014-10, Vol.108 (5), p.541-557 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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Material Type: Artigo
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Action and behavior: a free-energy formulationFriston, Karl J ; Daunizeau, Jean ; Kilner, James ; Kiebel, Stefan JBiological cybernetics, 2010-03, Vol.102 (3), p.227-260 [Periódico revisado por pares]Berlin/Heidelberg: Berlin/Heidelberg : Springer-VerlagTexto completo disponível |