lifanchen-simm / transformerCPI2.0
Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that do not yet have high-quality 3D structures available.
☆58Updated last year
Related projects ⓘ
Alternatives and complementary repositories for transformerCPI2.0
- Graph variational encoders for drug engineering and potentiation☆25Updated last year
- ☆48Updated 10 months ago
- ☆92Updated 3 months ago
- Diffusion model based protein-ligand flexible docking method☆91Updated last week
- ☆56Updated last year
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆57Updated 3 weeks ago
- ☆60Updated 10 months ago
- repo for DynamicBind: Predicting ligand-specific protein-ligand complex structure with a deep equivariant generative model☆193Updated 5 months ago
- K-BERT for molecular property prediction.☆27Updated 2 years ago
- MGA☆42Updated 3 years ago
- ☆10Updated last year
- ☆43Updated 2 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆48Updated 10 months ago
- DockStream: A Docking Wrapper to Enhance De Novo Molecular Design☆108Updated last year
- Incorporation of conformational space profile into molecular representation learning, and its application to drug discovery, including vi…☆37Updated this week
- 3D_Molecular_Generation☆75Updated last year
- A bi-directional attention neural network for compound–protein interaction and binding affinity prediction.☆29Updated last year
- an autoregressive flow model incorporated with chemical acknowledge for generating drug-like molecules inside protein pockets☆104Updated 5 months ago
- Geometry Deep Learning for Drug Discovery and Life Science☆58Updated 6 months ago
- ☆35Updated last year
- Deep Site and Docking Pose (DSDP) is a blind docking strategy accelerated by GPUs, developed by Gao Group. For the site prediction part, …☆51Updated last week
- ☆86Updated last year
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆43Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆37Updated 9 months ago
- ☆25Updated 5 months ago
- A tool for evaluating the predictive performance on activity cliff compounds of machine learning models☆167Updated 7 months ago
- ☆11Updated 5 months ago
- Python3 translation of AutoDockTools☆100Updated 5 months ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆69Updated 3 months ago
- ☆107Updated last week