kexinhuang12345 / MolDesigner-PublicLinks
MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)
☆16Updated 4 years ago
Alternatives and similar repositories for MolDesigner-Public
Users that are interested in MolDesigner-Public are comparing it to the libraries listed below
Sorting:
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆17Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- Code available for the quantitative pharmacophores☆12Updated 3 years ago
- ☆14Updated 3 years ago
- ☆16Updated last year
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Tools and routines to calculate distances between synthesis routes and to cluster them.☆24Updated 5 months ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Updated 3 years ago
- ☆10Updated 3 years ago
- ☆17Updated 2 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- GNN enabled surrogate modeling for chemical docking☆15Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- ☆13Updated 4 years ago
- ☆11Updated 2 years ago
- ☆12Updated 3 months ago
- pains filter using rdktit☆11Updated 10 years ago
- ☆20Updated 8 months ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- ☆28Updated last year