Grupo de Modelagem Molecular de Sistemas Biológicos

All

10 repositories

docktprep
Public
Prepare and fix PDB files for molecular modeling and docking.
Python
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GNU Lesser General Public License v3.0
•0•0•0•1•Updated Mar 6, 2026Mar 6, 2026
carcara-sdumont
Public
Carcará platform on the Santos Dumont Supercomputer - LNCC/MCTI
C++
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MIT License
•1•6•0•1•Updated Dec 12, 2025Dec 12, 2025
docktdeep
Public
CNN-based protein-ligand scoring function.
scoring-functions molecular-docking binding-affinity
scoring-functions molecular-docking binding-affinity
Python
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GNU Lesser General Public License v3.0
•0•5•0•0•Updated Dec 1, 2025Dec 1, 2025
sbqt2025
Public
GMMSB presentations @ the XXIII Brazilian Symposium on Theoretical Chemistry (SBQT) 2025 - Bento Gonçalves (RS).
0•0•0•0•Updated Nov 7, 2025Nov 7, 2025
brazmedchem2025
Public
GMMSB presentations @ the Brazilian Symposium on Medicinal Chemistry (BrazMedChem) 2025 - Búzios (RJ).
0•5•0•0•Updated Sep 22, 2025Sep 22, 2025
docktgrid
Public
Generate customized voxel representations of protein-ligand complexes using GPU.
deep-learning scoring-functions virtual-screening
deep-learning scoring-functions virtual-screening voxel-grid molecular-docking binding-affinity
Python
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GNU Lesser General Public License v3.0
•3•11•0•0•Updated Sep 8, 2025Sep 8, 2025
generative-optim
Public
Multi- and many-objective optimization in the latent space of generative chemistry models.
gpu genetic-algorithm multiobjective-optimization
gpu genetic-algorithm multiobjective-optimization generative-chemistry
Python
•0•5•0•0•Updated Mar 6, 2025Mar 6, 2025
emmsb-recursos
Public
Repositório para materiais e documentos relevantes usados na XI EMMSB.
Jupyter Notebook
•1•14•0•0•Updated Sep 3, 2024Sep 3, 2024
.github
Public
0•1•0•0•Updated Aug 8, 2024Aug 8, 2024
CoV-2
Public
Obtaining protein sequences, building datasets, examining the effects of non-synonymous changes, and using multiple sequence alignment on the SARS-CoV-2 Spike p…
Python
•0•1•0•0•Updated Feb 5, 2024Feb 5, 2024