Lucas A. Defelipe

Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions

Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti et al. · Journal of Chemical Information and Modeling · 2017 · 104 citations

Aromatic clusters in protein–protein and protein–drug complexes

Esteban Lanzarotti, Lucas A. Defelipe, Marcelo A. Martí et al. · Journal of Cheminformatics · 2020 · 87 citations · Full text

Protein Chemistry, Aromatic Clusters, Medicinal Chemistry +12

Preclinical Development of Novel Rac1-GEF Signaling Inhibitors using a Rational Design Approach in Highly Aggressive Breast Cancer Cell Lines

Georgina A. Cardama, María J. Comin, Leandro Hornos et al. · Anti-Cancer Agents in Medicinal Chemistry · 2013 · 81 citations · Full text

Breast Oncology, Cancer Biology, Tumor Biology +16

AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions

Juan Pablo Arcon, Carlos P. Modenutti, Demian Avendaño et al. · Bioinformatics · 2019 · 71 citations · Full text

Engineering, Molecular Biology, Implementation Autodock Bias +23

Juvenile hormone synthesis: “esterify then epoxidize” or “epoxidize then esterify”? Insights from the structural characterization of juvenile hormone acid methyltransferase

Lucas A. Defelipe, Elena Dolghih, Adrián E. Roitberg et al. · Insect Biochemistry and Molecular Biology · 2011 · 63 citations

Chemical Biology, Structural Characterization, Biosynthesis +8