KavrakiLab / MetaTransLinks
☆30Updated 4 years ago
Alternatives and similar repositories for MetaTrans
Users that are interested in MetaTrans are comparing it to the libraries listed below
Sorting:
- Biosynthesis Navigator for Natural Products☆54Updated 3 years ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- pyPept: a python library to generate atomistic 2D and 3D representations of peptides☆86Updated 3 months ago
- 🔥 PyTorch implementation of GNINA scoring function for molecular docking☆73Updated 11 months ago
- Bioinformatics and Cheminformatics protocols for peptide analysis☆45Updated 3 years ago
- a deep learning architecture for protein-ligand binding affinity prediction☆76Updated 2 years ago
- COCONUT (COlleCtion of Open Natural prodUcTs): A comprehensive platform facilitating natural product research by providing data, tools, a…☆47Updated last week
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆73Updated 10 months ago
- Drug-target binding affinity prediction using representation learning, graph mining, and machine learning☆25Updated 3 years ago
- ☆41Updated 2 years ago
- ☆37Updated 5 years ago
- Useful functions for working with small molecules☆57Updated 4 months ago
- Docking_py is a python library allowing a simplified use of the Smina, vina, qvina2 and qvinaw docking software. Docking_py can be easily…☆67Updated last year
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆58Updated this week
- HELM-GPT: de novo macrocyclic peptide design using generative pre-trained transformer☆31Updated last year
- ☆31Updated 2 years ago
- A large benchmark dataset, Blood-Brain Barrier Database (B3DB), complied from 50 published resources.☆73Updated 4 months ago
- ☆32Updated last year
- Collection of tools to calculate properties of natural or synthetic peptides and proteins.☆54Updated last month
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆111Updated 2 months ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 3 years ago
- RXN for biochemical reactions☆73Updated 3 years ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆47Updated 2 months ago
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆29Updated last year
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆55Updated 7 months ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- ☆101Updated 11 months ago
- ☆30Updated 2 years ago
- ☆44Updated 3 years ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆79Updated 10 months ago