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    22 repositories

    • vustruct

      Public
      VUStruct analyses sets of Variants of Unknown Significance (VUSs) by contextualizing them in 3D protein structural space.
      structural-biologyvariantsgenomic-data-analysis
      structural-biologyvariantsgenomic-data-analysismissense
      Python
      •
      MIT License
      •0•1•50•0•Updated Feb 23, 2026Feb 23, 2026

    • GlyPred

      Public
      (NOTE: UNFINISHED) PTM (including glycation) prediction for lysine residues using a hybrid neural network/gaussian process model.
      1•0•0•0•Updated Jan 5, 2026Jan 5, 2026

    • kcnq1-function-trafficking

      Public
      Code for KCNQ1 RF classifier predicting variant function and trafficking.
      Python
      •0•0•0•0•Updated Dec 2, 2025Dec 2, 2025

    • lanthi_modeling_tutorial

      Public
      Github repository that goes with the "Lanthipeptide structure prediction and design with Rosetta" manuscript.
      Python
      •2•0•0•0•Updated Aug 18, 2025Aug 18, 2025

    • FakeRotLib

      Public
      The Rosetta Bio-macromolecule modeling package.
      C++
      •
      Other
      •151•0•0•0•Updated Jul 9, 2025Jul 9, 2025

    • HyperMPNN

      Public
      HyperMPNN ‒ A general strategy to design thermostable proteins learned from hyperthermophiles
      Jupyter Notebook
      •
      MIT License
      •12•74•1•0•Updated Jul 2, 2025Jul 2, 2025

    • ML_PLS_MHC_peptide_binding_pred

      Public
      A machine learning application using PLS to predict binding affinity between MHC(A0201) and peptide containing NCAAs
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•1•0•0•Updated May 20, 2025May 20, 2025

    • probabilities_design

      Public
      Jupyter Notebook
      •3•16•1•0•Updated Mar 28, 2025Mar 28, 2025

    • gnn-descriptor

      Public
      Python
      •1•3•0•0•Updated Jul 11, 2024Jul 11, 2024

    • PTMPrediction

      Public
      Supporting information for predicting and engineering post-translational modifcations using Rosetta
      PureBasic
      •
      MIT License
      •2•8•0•0•Updated Feb 13, 2024Feb 13, 2024

    • PLM_restraint

      Public
      Shell
      •2•9•0•0•Updated Nov 7, 2023Nov 7, 2023

    • AF2_GPCR_Kinase

      Public
      A series of scripts that facilitate the prediction of user-defined protein structural properties using AlphaFold2
      Python
      •
      MIT License
      •28•12•1•0•Updated Aug 28, 2023Aug 28, 2023

    • pytDemo

      Public
      A demo of PyTorch for the 2023 Meiler Lab developer retreat
      Jupyter Notebook
      •2•0•0•0•Updated Jul 26, 2023Jul 26, 2023

    • discovery-self-peptides-hypertension

      Public
      Official repository containing code, protocol capture, and files used to generate data for the manuscipt entitled "Discovery of post-translationally modified se…
      Python
      •
      MIT License
      •1•1•0•0•Updated Jul 20, 2023Jul 20, 2023

    • MolKGNN

      Public
      MolKGNN is a deep learning model for predicting biological activity or molecular properties. It features in 1. SE(3)-invariance 2. conformation-invariance 3. i…
      Python
      •9•20•0•0•Updated Jun 28, 2023Jun 28, 2023

    • Isolating-the-Impact-of-Post-Translational-Modification-on-MHC-Peptide-Binding-and-TCR-Engagement

      Public
      Supplemental manuscript materials
      SuperCollider
      •1•0•0•0•Updated Mar 24, 2023Mar 24, 2023

    • FlexPepDockNCAA

      Public
      Official repository for the manuscript "Rosetta Flexpepdock to predict peptide-MHC binding: an approach for non-canonical amino acids"
      Roff
      •0•6•0•0•Updated Sep 6, 2022Sep 6, 2022

    • bcl

      Public
      The Biochemical Library (BCL) integrates traditional small molecule cheminformatics tools with machine learning-based quantitative structure-activity/property r…
      C++
      •
      MIT License
      •20•4•0•0•Updated May 22, 2022May 22, 2022

    • HEPC3

      Public
      Scala
      •0•0•0•0•Updated Apr 26, 2022Apr 26, 2022

    • computational_models

      Public
      Directory containing predicted computational structural models
      0•0•0•0•Updated Mar 8, 2022Mar 8, 2022

    • bcl_cheminfo_review_2022

      Public
      Input files for the BCL cheminformatics toolkit review
      0•0•0•0•Updated Jan 20, 2022Jan 20, 2022

    • applications

      Public
      Python
      •2•3•0•0•Updated Nov 9, 2020Nov 9, 2020
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