nichrun / e3_diffusion_for_moleculesLinks
☆10Updated 2 years ago
Alternatives and similar repositories for e3_diffusion_for_molecules
Users that are interested in e3_diffusion_for_molecules are comparing it to the libraries listed below
Sorting:
- ☆17Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- ☆24Updated last year
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆23Updated 2 years ago
- Multi-Task Topological Laplacian deep learning model that predicts binding free energy changes upon mutation☆12Updated 11 months ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆30Updated last year
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆26Updated 3 years ago
- Code Space of SynLlama☆38Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Data and code required to reach the main conclusions of the fastsmcg paper☆10Updated 2 years ago
- Diffusion-based molecule conformer generation☆44Updated last year
- ☆32Updated 2 years ago
- ☆31Updated 3 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆31Updated last year
- Python 3 fork for the preparation scripts contained in AutoDockTools☆20Updated 4 years ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆50Updated last month
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- ☆17Updated 4 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated last year
- ☆50Updated 11 months ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 6 months ago
- Build conformational representations of Intrinsically Disordered Proteins and Regions by a guided sampling of the protein torsion space☆28Updated last week
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 9 months ago
- ☆22Updated 3 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 4 years ago
- substructure search in large combinatorial spaces using openchemlib☆22Updated 4 months ago
- ☆36Updated last year
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆68Updated 8 months ago