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Prioritizing Small Sets of Molecules for Synthesis through in‐silico Tools: A Comparison of Common Ranking Methods.
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- ChemMedChem, 2023, v. 18, n. 1, p. 1, doi. 10.1002/cmdc.202200425
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Front Cover: Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRAS<sup>G12C</sup> (ChemMedChem 10/2020).
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- ChemMedChem, 2020, v. 15, n. 10, p. 808, doi. 10.1002/cmdc.202000297
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Computationally Empowered Workflow Identifies Novel Covalent Allosteric Binders for KRAS<sup>G12C</sup>.
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- ChemMedChem, 2020, v. 15, n. 10, p. 827, doi. 10.1002/cmdc.201900727
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- Article
Free Energy Calculations Using Flexible-Constrained, Hard-Constrained and Non-Constrained Molecular Dynamics Simulations.
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- ChemPhysChem, 2007, v. 8, n. 10, p. 1557, doi. 10.1002/cphc.200700176
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Basic ingredients of free energy calculations: A review.
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- Journal of Computational Chemistry, 2010, v. 31, n. 8, p. 1569, doi. 10.1002/jcc.21450
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- Article
The potent AMPK inhibitor BAY-3827 shows strong efficacy in androgen-dependent prostate cancer models.
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- Cellular Oncology (2211-3428), 2021, v. 44, n. 3, p. 581, doi. 10.1007/s13402-020-00584-8
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- Article
Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation.
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- ChemMedChem, 2017, v. 12, n. 22, p. 1866, doi. 10.1002/cmdc.201700478
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- Article