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@CDDLeiden Computational Drug Discovery Leiden

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    24 repositories

    • PCMol

      Public
      Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.
      cheminformaticsdrug-discoveryalphafoldde-novo-drug-designproteochemometricschemical-language-modelsprotein-language-models
      Jupyter Notebook
      •
      MIT License
      •3•49•1•0•Updated Nov 7, 2024Nov 7, 2024

    • IMERGE-FEP

      Public
      To enumerate combinations of R-groups for a molecule pair and prune down to logical options for FEP intermediates.
      Jupyter Notebook
      •1•0•0•0•Updated Oct 22, 2024Oct 22, 2024

    • QSPRpred

      Public
      A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.
      machine-learningcheminformaticsdrug-discoveryqsarqspr
      Jupyter Notebook
      •
      MIT License
      •7•47•0•0•Updated Oct 2, 2024Oct 2, 2024

    • qsp-bench

      Public
      Example repository for benchmarking of QSAR models with QSPRpred.
      Jupyter Notebook
      •0•0•0•0•Updated Sep 3, 2024Sep 3, 2024

    • AssayCTX

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Aug 8, 2024Aug 8, 2024

    • DrugEx

      Public
      De Novo Drug Design with RNNs and Transformers
      cheminformaticsdrug-discoveryde-novo-drug-designreinforcement-learningdeep-learning
      Jupyter Notebook
      •
      MIT License
      •16•117•1•0•Updated Aug 2, 2024Aug 2, 2024

    • chembl_variants

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Jul 31, 2024Jul 31, 2024

    • BOO-2024

      Public
      A collection of introductory materials for BOO students of 2024
      1•0•0•0•Updated Jun 10, 2024Jun 10, 2024

    • gbmt-splits

      Public
      A tool to create well-balanced data splits for multi-task learning
      Python
      •
      GNU General Public License v3.0
      •3•2•0•0•Updated Jun 4, 2024Jun 4, 2024

    • BOO-2023

      Public
      A collection of introductory materials for BOO students of 2023
      1•0•0•0•Updated Nov 13, 2023Nov 13, 2023

    • kinase-modelling

      Public
      Jupyter Notebook
      •2•3•0•0•Updated Sep 14, 2023Sep 14, 2023

    • genui-docker

      Public
      A repository to build and deploy GenUI docker images. GenUI is a collection of web services for interactive molecular generation, QSAR modelling and chemical space visualization.
      Shell
      •7•0•0•0•Updated Sep 4, 2023Sep 4, 2023

    • genui-gui

      Public
      GenUI frontend application. It provides a GUI to the GenUI REST API web services.
      JavaScript
      •
      MIT License
      •7•0•0•0•Updated Sep 4, 2023Sep 4, 2023

    • genui

      Public
      The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical space visualization.
      Python
      •
      Other
      •12•0•0•0•Updated Sep 4, 2023Sep 4, 2023

    • ULLA2023_Workshop-Leiden

      Public
      ULLA 2023 QSAR modelling workshop
      Jupyter Notebook
      •0•1•0•0•Updated Jul 4, 2023Jul 4, 2023

    • 3ddpd

      Public
      A repository to generate 3D dynamic protein descriptors (3DDPDs) from molecular dynamics (MS) simulations for proteochemometric (PCM) modelling
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Jun 12, 2023Jun 12, 2023

    • papyrus-scaffold-visualizer

      Public
      Visualization of chemical space for QSPRPred data sets and models.
      Python
      •
      MIT License
      •4•0•0•0•Updated Jun 9, 2023Jun 9, 2023

    • BindingType

      Public
      A python package to annotate Class A GPCR or Kinase binding types
      Python
      •
      MIT License
      •2•0•0•0•Updated Apr 20, 2023Apr 20, 2023

    • ULLA2023-Leiden

      Public
      Jupyter Notebook
      •1•1•0•0•Updated Apr 16, 2023Apr 16, 2023

    • Papyrus-scripts

      Public
      Jupyter Notebook
      •
      MIT License
      •9•16•0•0•Updated Apr 7, 2023Apr 7, 2023

    • CalcAMP

      Public
      Toolbox to predict antimicrobial activity of peptides
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •0•1•0•0•Updated Mar 24, 2023Mar 24, 2023

    • ProDEC

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Jan 24, 2023Jan 24, 2023

    • NETPredictions

      Public
      Code used in the NET manuscript submitted by Brandon J. Bongers And Huub J. Sijben.
      0•0•0•0•Updated Dec 27, 2022Dec 27, 2022

    • SMILES-corrector

      Public
      Python
      •7•1•0•0•Updated Oct 10, 2022Oct 10, 2022