kexinhuang12345 / MolTransLinks
MolTrans: Molecular Interaction Transformer for Drug Target Interaction Prediction (Bioinformatics)
☆210Updated 2 years ago
Alternatives and similar repositories for MolTrans
Users that are interested in MolTrans are comparing it to the libraries listed below
Sorting:
- ☆212Updated 2 years ago
- Protein-compound affinity prediction through unified RNN-CNN☆147Updated 11 months ago
- a novel DTA predition method using graph neural network☆74Updated last year
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- Descriptor computation(chemistry) and (optional) storage for machine learning☆260Updated 8 months ago
- EquiDock: geometric deep learning for fast rigid 3D protein-protein docking☆243Updated last year
- Pre-training Molecular Graph Representation with 3D Geometry, ICLR'22 (https://openreview.net/forum?id=xQUe1pOKPam)☆191Updated 2 years ago
- Training and prediction scripts for Chemprop models trained on ADMET datasets☆181Updated 8 months ago
- ☆129Updated 2 years ago
- Geometric Vector Perceptrons --- a rotation-equivariant GNN for learning from biomolecular structure☆282Updated 2 years ago
- Source code for "DeepDTA: deep drug-target binding affinity prediction"☆256Updated last year
- ☆183Updated 2 years ago
- Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations…☆237Updated 2 years ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆187Updated 4 months ago
- Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda e…☆339Updated 2 years ago
- GraphDTA: Predicting drug-target binding affinity with graph neural networks☆256Updated 4 years ago
- Implementation of MolCLR: "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyG.☆281Updated last year
- Generative Models for Graph-Based Protein Design☆278Updated 4 years ago
- Pocket2Mol: Efficient Molecular Sampling Based on 3D Protein Pockets☆312Updated last year
- Code related to : O. Mendez-Lucio, M. Ahmad, E.A. del Rio-Chanona, J.K. Wegner, A Geometric Deep Learning Approach to Predict Binding Co…☆179Updated 3 years ago
- Open source code for TankBind. Galixir Tenchnologies☆158Updated last year
- ☆128Updated last week
- Implementation of DiffDock-PP: Rigid Protein-Protein Docking with Diffusion Models in PyTorch (ICLR 2023 - MLDD Workshop)☆207Updated last year
- ☆203Updated 9 months ago
- Interpretable bilinear attention network with domain adaptation improves drug-target prediction.☆123Updated 2 years ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆253Updated last year
- SMILES Pair Encoding: A data-driven substructure representation of chemicals☆199Updated 2 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆233Updated 2 years ago
- ✌🏻 Antigen-Specific Antibody Design and Optimization with Diffusion-Based Generative Models for Protein Structures (NeurIPS 2022)☆328Updated last year
- ☆165Updated 3 years ago