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Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods--A Case Study of Serotonin Receptors 5-HT(6) and 5-HT(7).
J Chem Inf Model. 2015 Apr 27;55(4):823-32. doi: 10.1021/ci500564b. Epub 2015 Apr 8.
J Chem Inf Model. 2015.
PMID: 25806997
An application of machine learning methods to structural interaction fingerprints--a case study of kinase inhibitors.
Witek J, Smusz S, Rataj K, Mordalski S, Bojarski AJ.
Witek J, et al. Among authors: smusz s.
Bioorg Med Chem Lett. 2014 Jan 15;24(2):580-5. doi: 10.1016/j.bmcl.2013.12.017. Epub 2013 Dec 10.
Bioorg Med Chem Lett. 2014.
PMID: 24374279
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Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands.
Smusz S, Kurczab R, Satała G, Bojarski AJ.
Smusz S, et al.
Bioorg Med Chem Lett. 2015 May 1;25(9):1827-30. doi: 10.1016/j.bmcl.2015.03.049. Epub 2015 Mar 24.
Bioorg Med Chem Lett. 2015.
PMID: 25866241
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The influence of the inactives subset generation on the performance of machine learning methods.
Smusz S, Kurczab R, Bojarski AJ.
Smusz S, et al.
J Cheminform. 2013 Apr 5;5(1):17. doi: 10.1186/1758-2946-5-17.
J Cheminform. 2013.
PMID: 23561266
Free PMC article.
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The influence of negative training set size on machine learning-based virtual screening.
Kurczab R, Smusz S, Bojarski AJ.
Kurczab R, et al. Among authors: smusz s.
J Cheminform. 2014 Jun 11;6:32. doi: 10.1186/1758-2946-6-32. eCollection 2014.
J Cheminform. 2014.
PMID: 24976867
Free PMC article.
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Exploiting uncertainty measures in compounds activity prediction using support vector machines.
Smusz S, Czarnecki WM, Warszycki D, Bojarski AJ.
Smusz S, et al.
Bioorg Med Chem Lett. 2015 Jan 1;25(1):100-5. doi: 10.1016/j.bmcl.2014.11.005. Epub 2014 Nov 7.
Bioorg Med Chem Lett. 2015.
PMID: 25466199
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Multiple conformational states in retrospective virtual screening - homology models vs. crystal structures: beta-2 adrenergic receptor case study.
Mordalski S, Witek J, Smusz S, Rataj K, Bojarski AJ.
Mordalski S, et al. Among authors: smusz s.
J Cheminform. 2015 Apr 9;7:13. doi: 10.1186/s13321-015-0062-x. eCollection 2015.
J Cheminform. 2015.
PMID: 25949744
Free PMC article.
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