by Alejandro Speck Planche | Jun 16, 2023 | Others
De Novo Computational Design of Compounds Virtually Displaying Potent Antibacterial Activity and Desirable In Vitro ADMET Profiles In this work, we introduce the first multitasking model for quantitative structure-biological effect relationships focused on the...
by Alejandro Speck Planche | Jan 16, 2023 | Others
Background: Alzheimer’s disease is characterized by a progressive pattern of cognitive and functional impairment, which ultimately leads to death. Computational approaches have played an important role in the context of drug discovery for anti-Alzheimer’s...
by Alejandro Speck Planche | Jan 13, 2023 | Others
ModesLab Program It calculates several families of molecular descriptors, which include (but are not limited to) the atom (vertex)- and bond (edge)-based connectivity indices, classical topological descriptors (e.g., Balaban, Harary, Kier shape indices), as well as...
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