THU-ATOM / DrugCLIP_screen_pipelineLinks
A hybrid pipeline to screen compounds with DrugCLIP and Schrodinger
☆29Updated last year
Alternatives and similar repositories for DrugCLIP_screen_pipeline
Users that are interested in DrugCLIP_screen_pipeline are comparing it to the libraries listed below
Sorting:
- ☆81Updated 2 years ago
- [NeurIPS 2023] DrugCLIP: Contrastive Protein-Molecule Representation Learning for Virtual Screening☆154Updated this week
- ☆74Updated 5 years ago
- Scripts for virtual screening, cross docking and protein relax using Schrödinegr and Rosetta☆85Updated 9 months ago
- open source code for Tencent tFold☆138Updated 10 months ago
- Diffusion model based protein-ligand flexible docking method☆116Updated last year
- ☆54Updated last year
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆107Updated 5 months ago
- ☆90Updated 3 years ago
- MaSIF-neosurf: surface-based protein design for ternary complexes.☆163Updated last month
- Sequence-to-drug concept adds a perspective on drug design. It can serve as an alternative method to SBDD, particularly for proteins that…☆77Updated 2 years ago
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆40Updated last year
- A command-line interface and Python library for generating AlphaFold3 input files.☆38Updated 2 weeks ago
- Pretrainable geometric graph neural network for antibody affinity maturation☆70Updated 10 months ago
- Masif seed paper repository☆169Updated 3 months ago
- ☆19Updated last year
- SurfDock is a Surface-Informed Diffusion Generative Model for Reliable and Accurate Protein-ligand Complex Prediction☆228Updated 3 months ago
- ☆93Updated 3 months ago
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Antibody paratope prediction using Graph Neural Networks with minimal feature vectors