bm2-lab / FL-QSARLinks
☆12Updated 4 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:
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Updated 4 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- ☆17Updated 2 years ago
- ☆17Updated 2 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models☆17Updated 2 years ago
- ☆14Updated 3 years ago
- ABC of chemoinformatics☆18Updated 7 years ago
- Code for KekuleScope☆11Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Updated 4 years ago
- ☆16Updated 7 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- RDKit code for the JCIM article☆17Updated 12 years ago
- Data and analysis scripts for understanding molecular entropies, including conformer flexibility☆12Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Official repository for multitask deep learning models.☆20Updated 4 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- ☆12Updated 4 years ago
- Prediction of Potential Inhibitors for Targets(From ChEMBL), Based on Tensorflow.☆15Updated 7 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆27Updated 7 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- KDS software for Kinase Drug Selectivity☆11Updated 2 years ago
- ☆17Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago