Luan Carvalho Martins

Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity

Anat Levit, Danielle N. Confair, Kuglae Kim et al. · Nature · 2022 · 240 citations · Full text

Molecular Docking, Bespoke Library Docking, Medicinal Chemistry +9

Fragment binding to the Nsp3 macrodomain of SARS-CoV-2 identified through crystallographic screening and computational docking

M. Schuller, G.J. Correy, Stefan Gahbauer et al. · Science Advances · 2021 · 198 citations · Full text

Engineering, Nsp3 Macrodomain, Molecular Biology +16

Synthesis and biological evaluation of potential inhibitors of the cysteine proteases cruzain and rhodesain designed by molecular simplification

Saulo Fehelberg Pinto Braga, Luan Carvalho Martins, Elany Barbosa da Silva et al. · Bioorganic & Medicinal Chemistry · 2017 · 49 citations · Full text

Biochemistry, Medicine, Molecular Simplification +8

PyAutoFEP: An Automated Free Energy Perturbation Workflow for GROMACS Integrating Enhanced Sampling Methods

Luan Carvalho Martins, Elio A. Cino, Rafaela Salgado Ferreira · Journal of Chemical Theory and Computation · 2021 · 46 citations

Fragment Binding to the Nsp3 Macrodomain of SARS-CoV-2 Identified Through Crystallographic Screening and Computational Docking

M. Schuller, G.J. Correy, Stefan Gahbauer et al. · 2020 · 41 citations · Full text