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Combining molecular dynamics simulation and ligand-receptor contacts analysis as a new approach for pharmacophore modeling: beta-secretase 1 and check point kinase 1 as case studies.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1149, doi. 10.1007/s10822-016-9984-2
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Identification of novel Trypanosoma cruzi prolyl oligopeptidase inhibitors by structure-based virtual screening.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1165, doi. 10.1007/s10822-016-9985-1
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- Article
Compilation and physicochemical classification analysis of a diverse hERG inhibition database.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1175, doi. 10.1007/s10822-016-9986-0
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- Article
Molecular mechanism of R-bicalutamide switching from androgen receptor antagonist to agonist induced by amino acid mutations using molecular dynamics simulations and free energy calculation.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1189, doi. 10.1007/s10822-016-9992-2
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Blowing a breath of fresh share on data.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1143, doi. 10.1007/s10822-016-9995-z
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- Article
Collaborating to improve the use of free-energy and other quantitative methods in drug discovery.
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- Journal of Computer-Aided Molecular Design, 2016, v. 30, n. 12, p. 1139, doi. 10.1007/s10822-016-9996-y
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- Article