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Material Type: Artigo
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van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactionsLu, Tian ; Chen, QinxueJournal of molecular modeling, 2020-10, Vol.26 (11), p.315-315, Article 315 [Periódico revisado por pares]Berlin/Heidelberg: Springer Berlin HeidelbergTexto completo disponível |
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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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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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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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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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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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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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A Review of Feature Reduction Techniques in NeuroimagingMwangi, Benson ; Tian, Tian Siva ; Soares, Jair C.Neuroinformatics (Totowa, N.J.), 2014-04, Vol.12 (2), p.229-244 [Periódico revisado por pares]Boston: Springer USTexto completo disponível |
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Material Type: Artigo
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A Standardized [18F]-FDG-PET Template for Spatial Normalization in Statistical Parametric Mapping of DementiaDella Rosa, Pasquale Anthony ; Cerami, Chiara ; Gallivanone, Francesca ; Prestia, Annapaola ; Caroli, Anna ; Castiglioni, Isabella ; Gilardi, Maria Carla ; Frisoni, Giovanni ; Friston, Karl ; Ashburner, John ; Perani, DanielaNeuroinformatics (Totowa, N.J.), 2014-10, Vol.12 (4), p.575-593 [Periódico revisado por pares]Boston: Springer USTexto completo disponível |