A unified framework for predicting drug-target interactions, binding affinities and activation/inhibition mechanisms.
☆54Jul 21, 2025Updated 7 months ago
Alternatives and similar repositories for DTIAM
Users that are interested in DTIAM are comparing it to the libraries listed below
Sorting:
- DMFF-DTA: Dual Modality Feature Fused Neural Network Integrating Binding Site Information for Drug Target Affinity Prediction☆18Feb 18, 2025Updated last year
- ☆41Mar 26, 2025Updated 11 months ago
- DyRAMO: Dynamic Reliability Adjustment for Multi-objective Optimization☆15Mar 17, 2025Updated 11 months ago
- ☆39Jun 3, 2024Updated last year
- ☆28Jun 18, 2023Updated 2 years ago
- ☆22Mar 30, 2024Updated last year
- Interpretable bilinear attention network with domain adaptation improves drug-target prediction.☆140Feb 19, 2023Updated 3 years ago
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆78Jul 20, 2023Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Jun 8, 2023Updated 2 years ago
- ☆55Mar 5, 2025Updated 11 months ago
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆33Dec 1, 2022Updated 3 years ago
- ☆10Oct 31, 2025Updated 4 months ago
- NeurIPS 2023 paper: De novo Drug Design using Reinforcement Learning with Multiple GPT Agents☆38Mar 27, 2024Updated last year
- [EMNLP 2025]* FusionDTI utilises a Token-level Fusion module to effectively learn fine-grained information for Drug-Target Interaction Pr…☆35Feb 20, 2026Updated last week
- This is The repository for Paper "AttentionSiteDTI: Attention Based Model for Predicting Drug-Target Interaction Using Graph Representati…☆46Dec 8, 2023Updated 2 years ago
- A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger☆37Jul 4, 2024Updated last year
- ☆31Jun 18, 2025Updated 8 months ago
- A LLM-based Agent Framework for Drug Discovery☆21Jan 11, 2026Updated last month
- Datasets for Drug Discovery and Development☆10Aug 22, 2020Updated 5 years ago
- ☆11Aug 13, 2025Updated 6 months ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Sep 11, 2022Updated 3 years ago
- Code of "Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model"☆14Jul 8, 2025Updated 7 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆32May 23, 2024Updated last year
- PoseX: A Molecular Docking Benchmark☆66Jul 8, 2025Updated 7 months ago
- ☆13Nov 1, 2023Updated 2 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆12Oct 2, 2023Updated 2 years ago
- ☆13Feb 20, 2025Updated last year
- ☆29Sep 8, 2024Updated last year
- ☆31Aug 28, 2025Updated 6 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Oct 15, 2024Updated last year
- Vina-GPU 2.1, an improved docking toolkit for faster speed and higher accuracy on the virtual screening☆148Oct 1, 2024Updated last year
- Conformational sampling for highly flexible proteins☆13Jan 31, 2025Updated last year
- ☆17Sep 4, 2023Updated 2 years ago
- Input files and binding free energy values from our benchmark with QuantumBind-RBFE☆16Apr 16, 2025Updated 10 months ago
- ☆16Sep 15, 2025Updated 5 months ago
- ☆14Apr 10, 2024Updated last year
- Graph variational encoders for drug engineering and potentiation☆31Jul 11, 2023Updated 2 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆105Dec 1, 2024Updated last year
- iScore: an MPI supported software for ranking protein-protein docking models based on a random walk graph kernel and support vector machi…☆31Jun 25, 2022Updated 3 years ago