bm2-lab / FL-QSARView external linksLinks
☆12Dec 10, 2020Updated 5 years ago
Alternatives and similar repositories for FL-QSAR
Users that are interested in FL-QSAR are comparing it to the libraries listed below
Sorting:
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Mar 29, 2021Updated 4 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Apr 29, 2020Updated 5 years ago
- Modeling framework for eTRANSAFE project☆13Aug 6, 2025Updated 6 months ago
- ☆41Nov 10, 2020Updated 5 years ago
- ☆14Sep 1, 2022Updated 3 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Jul 6, 2023Updated 2 years ago
- ☆11Oct 1, 2021Updated 4 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Oct 31, 2023Updated 2 years ago
- ☆10Apr 20, 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 2 years ago
- ☆17Dec 21, 2022Updated 3 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Nov 27, 2020Updated 5 years ago
- MEGADOCK on Google Colaboratory☆20Oct 2, 2023Updated 2 years ago
- ☆33May 16, 2018Updated 7 years ago
- Generative RNN for molecule de novo design☆20Jan 21, 2022Updated 4 years ago
- C++/Python Library for Systematic Chemical Space Exploration☆24Dec 21, 2021Updated 4 years ago
- The backend services of the GenUI framework. The backend provides the REST API used for molecular generation, QSAR modelling and chemical…☆35Feb 3, 2026Updated last week
- My (small) research project in solubility of drug-like molecules☆17Jan 4, 2021Updated 5 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆17Jan 17, 2023Updated 3 years ago
- RJT-RL: De novo molecular design using a Reversible Junction Tree and Reinforcement Learning☆24Aug 22, 2022Updated 3 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.☆38Oct 21, 2025Updated 3 months ago
- Standardization workflow for QSAR-ready chemical structures pre-treatment. See "release" tab for the latest version and sample files!☆22Oct 2, 2024Updated last year
- ☆27Jan 11, 2026Updated last month
- In Silico Prediction of Novel Therapeutic Targets Using Gene – Disease Association Data☆18Jan 19, 2018Updated 8 years ago
- ☆23Jul 27, 2021Updated 4 years ago
- ☆10Apr 22, 2019Updated 6 years ago
- Code associated with "A Deep-Learning View of Chemical Space Designed to Facilitate Drug Discovery"☆23Feb 1, 2022Updated 4 years ago
- 3D diverse conformers generation using rdkit☆23Mar 10, 2022Updated 3 years ago
- ☆65Oct 24, 2018Updated 7 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆29May 4, 2022Updated 3 years ago
- ☆11Apr 22, 2024Updated last year
- ☆10Sep 25, 2019Updated 6 years ago
- A JupyterLab plugin implementing the XSMILES visualization☆12Aug 7, 2023Updated 2 years ago
- ☆10Nov 17, 2020Updated 5 years ago