Skip to content
View carineribeirost's full-sized avatar
🤩
🤩
12 followers · 5 following

Block or report carineribeirost

Block user

Prevent this user from interacting with your repositories and sending you notifications. Learn more about blocking users.

You must be logged in to block users.

Maximum 250 characters. Please don’t include any personal information such as legal names or email addresses. Markdown is supported. This note will only be visible to you.
Report abuse

Contact GitHub support about this user’s behavior. Learn more about reporting abuse.

Report abuse
carineribeirost/README.md

Hi there 👋

My name is Carine Ribeiro dos Santos and I'm a PhD Candidate in Chemistry, working at the intersection of AI, cheminformatics, and computational drug discovery, spanning from predictive and generative models to molecular simulations and structure-based validation. I share what I learn along the way, feel free to explore and ask questions, I'd love to help!

About me!

  • 🧬 Research focus: AI for science (drug discovery & materials)
  • ✨ My interests include Python, Shell script, generative and predictive AI, molecular modeling, storytelling, and cheminformatics workflows across drug discovery and materials design
  • ❤️ Fun fact: I love 🐈, ice skating ⛸️, and singing 🎤

Connect with me:

Programming Languages

Python Shell Script Markdown

IDEs/Editors

Visual Studio Code Jupyter Notebook

Scientific Computing & ML

NumPy Pandas SciPy scikit-learn PyTorch TensorFlow Plotly Matplotlib JAX RAPIDS RDKit Pymatgen ASE

📕 Latest Published Articles

Machine Learning and Molecular Modeling for Drug Repurposing Targeting Potential PI3Kα Inhibitors in Post-CoViD-19 Pulmonary Fibrosis — ACS Omega, 2025

Combining Machine-Learning and Classical Potentials for Grand Canonical Monte Carlo Simulation of Chemisorption — J. Phys. Chem. C, 2025

Heterogeneous Multitask Learning Across the Chemical Space — ACS Spring, 2025

Py-CoMFA, docking, and molecular dynamics simulations of Leishmania (L.) amazonensis arginase inhibitors — Scientific Reports, 2024

Discovery of Novel Reticular Materials for Carbon Dioxide Capture using GFlowNets — Digital Discovery, 2024

Simulating CO₂ diffusivity in rigid and flexible Mg-MOF-74 with machine-learning force fields — APL Machine Learning, 2024

Hybrids of Imatinib with Quinoline: Synthesis, Antimyeloproliferative Activity Evaluation, and Molecular Docking — Pharmaceuticals, 2022

Pinned Loading

  1. automated-protein-ligand-complex-forcefields-GROMACS automated-protein-ligand-complex-forcefields-GROMACS Public

    Script developed to run the commands of the "Protein-Ligand Complex" tutorial in GROMACS in different force fields at once

    Shell 1 1

  2. mini-gnn-toolkit mini-gnn-toolkit Public

    A lightweight toolkit for training and benchmarking graph neural network architectures on drug discovery datasets.

    Python

  3. pi3k-streamlit-app pi3k-streamlit-app Public

    This project is a Streamlit application that predicts PI3Kα activity based on molecular SMILES and visualizes the applicability domain of the predictions.

    Python

  4. PENSA-md-extensions PENSA-md-extensions Public

    Forked from drorlab/pensa

    PENSA - a collection of python methods for exploratory analysis and comparison of biomolecular conformational ensembles.

    Python

  5. bioemu-sidechain-benchmark bioemu-sidechain-benchmark Public

    Alternative sidechain packing and MD refinement pipeline for BioEmu backbone ensembles. Compares FlowPacker vs HPacker with GROMACS NVT refinement.

    Python