grisoniFr / de_novo_design_RNN
Code for "De novo molecular design with chemical language models"
☆13Updated 3 years ago
Alternatives and similar repositories for de_novo_design_RNN
Users that are interested in de_novo_design_RNN are comparing it to the libraries listed below
Sorting:
- Python API for Pharmer☆12Updated 5 years ago
- Machine learning accelerated docking screens☆53Updated 3 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated last month
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit☆12Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆28Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 3 months ago
- ☆15Updated last year
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆20Updated last year
- Active learning workflow to train and fine-tune molecular property predictors with chemist feedback for goal-oriented molecule generation…☆14Updated 3 weeks ago
- Contributed and additional nodes for maize☆14Updated last month
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆26Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 4 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- ☆20Updated 2 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated 11 months ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- ☆23Updated 11 months ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 9 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- ☆19Updated 6 months ago