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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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PRoNTo: Pattern Recognition for Neuroimaging ToolboxSchrouff, J. ; Rosa, M. J. ; Rondina, J. M. ; Marquand, A. F. ; Chu, C. ; Ashburner, J. ; Phillips, C. ; Richiardi, J. ; Mourão-Miranda, J.Neuroinformatics (Totowa, N.J.), 2013-07, Vol.11 (3), p.319-337 [Periódico revisado por pares]Boston: Springer USTexto completo disponível |
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Material Type: Artigo
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Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parametersStewart, James J. P.Journal of molecular modeling, 2013-01, Vol.19 (1), p.1-32 [Periódico revisado por pares]Berlin/Heidelberg: Springer-VerlagTexto completo disponível |
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Material Type: Artigo
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Variability in docking success rates due to dataset preparationCorbeil, Christopher R. ; Williams, Christopher I. ; Labute, PaulJournal of computer-aided molecular design, 2012-06, Vol.26 (6), p.775-786 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |
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Material Type: Artigo
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A real-time system for biomechanical analysis of human movement and muscle functionvan den Bogert, Antonie J. ; Geijtenbeek, Thomas ; Even-Zohar, Oshri ; Steenbrink, Frans ; Hardin, Elizabeth C.Medical & biological engineering & computing, 2013-10, Vol.51 (10), p.1069-1077 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto 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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Validating the validation: reanalyzing a large-scale comparison of deep learning and machine learning models for bioactivity predictionRobinson, Matthew C. ; Glen, Robert C. ; Lee, Alpha A.Journal of computer-aided molecular design, 2020-07, Vol.34 (7), p.717-730 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Machine learning-accelerated quantum mechanics-based atomistic simulations for industrial applicationsMorawietz, Tobias ; Artrith, NongnuchJournal of computer-aided molecular design, 2021-04, Vol.35 (4), p.557-586 [Periódico revisado por pares]Cham: Springer International PublishingTexto completo disponível |
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Material Type: Artigo
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Revealing cytotoxic substructures in molecules using deep learningWebel, Henry E. ; Kimber, Talia B. ; Radetzki, Silke ; Neuenschwander, Martin ; Nazaré, Marc ; Volkamer, AndreaJournal of computer-aided molecular design, 2020-07, Vol.34 (7), p.731-746 [Periódico revisado por pares]Cham: Springer International PublishingTexto 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 |