PaccMann / chemical_representation_learning_for_toxicity_predictionView external linksLinks
Chemical representation learning paper in Digital Discovery
☆63May 22, 2024Updated last year
Alternatives and similar repositories for chemical_representation_learning_for_toxicity_prediction
Users that are interested in chemical_representation_learning_for_toxicity_prediction are comparing it to the libraries listed below
Sorting:
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- Modeling and prediction of drug toxicity from chemical structure☆24Dec 25, 2020Updated 5 years ago
- Data-driven chemical-induced toxicity prediction by machine learning using chemical and bioactivity data☆10Feb 7, 2017Updated 9 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures…☆14Jan 28, 2024Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- ☆54May 9, 2025Updated 9 months ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Draw molecules with plotly!☆53Dec 14, 2025Updated 2 months ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Oct 3, 2022Updated 3 years ago
- ☆16Aug 14, 2019Updated 6 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Mar 9, 2021Updated 4 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated 3 weeks ago
- Analyse metabolic stability predictions using SHapley Additive exPlanations.☆11Jul 26, 2023Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Nov 6, 2025Updated 3 months ago
- Tutorials and examples for nicer animations (movies) and images in PyMOL.☆21Jan 29, 2015Updated 11 years ago
- mdciao: Accessible Analysis and Visualization of Molecular Dynamics Simulation Data☆37Jan 18, 2026Updated 3 weeks ago
- Refined and extended version of ChemTS☆120Aug 17, 2025Updated 6 months ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Repository for Chemical Perception Sampling Tools☆21Aug 13, 2024Updated last year
- ☆12Oct 9, 2024Updated last year
- DeepMol: A Machine and Deep Learning Framework for Computational Chemistry☆169Oct 10, 2025Updated 4 months ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆15Nov 8, 2020Updated 5 years ago
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated last week
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Apr 19, 2024Updated last year
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Feb 22, 2024Updated last year
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Dec 24, 2025Updated last month
- SE(3)-equivariant point cloud networks for virtual screening☆11Nov 1, 2022Updated 3 years ago
- ☆18Dec 2, 2024Updated last year
- ☆12Nov 15, 2020Updated 5 years ago
- Open-source docking pipeline leveraging pairwise statistics☆15Jul 26, 2024Updated last year
- Δ-QML for medicinal chemistry☆107May 5, 2025Updated 9 months ago
- Structure-informed machine learning for kinase modeling☆60Feb 10, 2026Updated last week
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Jan 12, 2021Updated 5 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Jan 27, 2023Updated 3 years ago
- A molecular identifier and descriptor for all domains of chemistry.☆25Dec 23, 2025Updated last month
- Code pipeline for the PaccMann^RL in iScience: https://www.cell.com/iscience/fulltext/S2589-0042(21)00237-6☆33Feb 10, 2022Updated 4 years ago