larngroup / DTITRLinks
DTITR: End-to-End Drug-Target Binding Affinity Prediction with Transformers
☆15Updated 2 years ago
Alternatives and similar repositories for DTITR
Users that are interested in DTITR are comparing it to the libraries listed below
Sorting:
- ☆28Updated 2 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆16Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- Official implementation for ActFound (Nature Machine Intelligence): A bioactivity foundation model using pairwise meta-learning☆45Updated last year
- ☆17Updated 3 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆41Updated 9 months ago
- ☆22Updated 2 years ago
- ☆52Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- Effective drug-target interaction prediction with mutual interaction neural network☆33Updated 3 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆67Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆65Updated 2 months ago
- ☆31Updated 4 months ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Updated 2 years ago
- ☆15Updated 3 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated 2 years ago
- ☆27Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- ☆26Updated 3 years ago
- source code for deppHop☆36Updated 3 years ago
- a multi-property optimization method.☆32Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- Diffusion-based molecule conformer generation☆45Updated last year
- ☆17Updated 2 years ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- ☆26Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year