Fast and accurate machine learning models for biochemical applications.
☆60Oct 22, 2024Updated last year
Alternatives and similar repositories for SparseChem
Users that are interested in SparseChem are comparing it to the libraries listed below
Sorting:
- ☆61Aug 2, 2024Updated last year
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- ☆12May 12, 2023Updated 2 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Jan 17, 2026Updated last month
- Data repository for pkasolver☆12Mar 28, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- blogpost notebooks☆20Aug 18, 2020Updated 5 years ago
- Paper for release☆11Sep 24, 2021Updated 4 years ago
- ☆25Dec 6, 2025Updated 2 months ago
- ☆14Oct 16, 2022Updated 3 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- A docker image containing changes applied to the ETKDG conformer generator workflow, with example scripts.☆11Jun 15, 2019Updated 6 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15May 5, 2018Updated 7 years ago
- ☆12Oct 21, 2018Updated 7 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Mar 17, 2023Updated 2 years ago
- Generative models of chemical data for PaccMann^RL☆13Jun 2, 2023Updated 2 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- ☆13Sep 8, 2021Updated 4 years ago
- Home of the PaRoutes framework for benchmarking multi-step retrosynthesis predictions.☆86Aug 5, 2024Updated last year
- Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"☆88Jul 27, 2022Updated 3 years ago
- Repository of Jupyter Notebooks on Colab, Binder and Huggingface for Bio, Chemistry and Physics☆13Jul 29, 2023Updated 2 years ago
- ☆16Jan 2, 2024Updated 2 years ago
- ☆10Apr 20, 2022Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Sep 29, 2020Updated 5 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Oct 11, 2022Updated 3 years ago
- PIDGIN Version 2: Prediction IncluDinG INactivity: Version 2 (LEGACY VERSION)☆31Jul 19, 2019Updated 6 years ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Create molecular hashes☆27Jul 18, 2019Updated 6 years ago
- ABC of chemoinformatics☆20Aug 3, 2018Updated 7 years ago
- ☆14Jul 6, 2023Updated 2 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆16Feb 20, 2021Updated 5 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Feb 16, 2023Updated 3 years ago