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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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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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Visual Analytics for the Exploration of Tumor Tissue CharacterizationRaidou, R.G. ; van der Heide, U.A. ; Dinh, C.V. ; Ghobadi, G. ; Kallehauge, J.F. ; Breeuwer, M. ; Vilanova, A.Computer graphics forum, 2015-06, Vol.34 (3), p.11-20 [Periódico revisado por pares]Oxford: Blackwell Publishing LtdTexto 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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D3R Grand Challenge 3: blind prediction of protein–ligand poses and affinity rankingsGaieb, Zied ; Parks, Conor D. ; Chiu, Michael ; Yang, Huanwang ; Shao, Chenghua ; Walters, W. Patrick ; Lambert, Millard H. ; Nevins, Neysa ; Bembenek, Scott D. ; Ameriks, Michael K. ; Mirzadegan, Tara ; Burley, Stephen K. ; Amaro, Rommie E. ; Gilson, Michael K.Journal of computer-aided molecular design, 2019-01, Vol.33 (1), p.1-18 [Periódico revisado por pares]Cham: Springer International PublishingTexto 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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FRED and HYBRID docking performance on standardized datasetsMcGann, MarkJournal of computer-aided molecular design, 2012-08, Vol.26 (8), p.897-906 [Periódico revisado por pares]Dordrecht: Springer NetherlandsTexto completo disponível |