aws-samples / eggnet-equivariant-graph-of-graph-neural-network
☆10Updated last year
Alternatives and similar repositories for eggnet-equivariant-graph-of-graph-neural-network:
Users that are interested in eggnet-equivariant-graph-of-graph-neural-network are comparing it to the libraries listed below
- ☆24Updated 8 months ago
- ☆22Updated 2 months ago
- ☆28Updated 2 years ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated 11 months ago
- Benchmarking compound activity prediction for real-world drug discovery applications☆11Updated 8 months ago
- Official Implementation of CompassDock☆18Updated 3 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆19Updated 2 months ago
- ☆14Updated last year
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆25Updated 3 months ago
- scripts to find PBD structures for cancer driver proteins☆29Updated 2 weeks ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆19Updated 6 months ago
- A deep learning framework for predicting interactions between protein-protein interaction targets and modulators☆11Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 4 months ago
- ☆32Updated 4 months ago
- ☆28Updated 9 months ago
- ☆12Updated 6 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆9Updated 8 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆15Updated 3 months ago
- Pocket-Oriented Elaboration of Molecules: application to CDK8 inhibition☆14Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 5 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 3 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD.☆17Updated 2 weeks ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Guiding diffusion models for antibody sequence and structure co-design with developability properties.☆30Updated 2 months ago
- The Patent and Literature Antibody Database (PLAbDab): an evolving reference set of functionally diverse, literature-annotated antibody s…☆23Updated 6 months ago
- ☆15Updated 5 months ago
- ☆29Updated last year