NVIDIA-BioNeMo-blueprints / generative-virtual-screening
NVIDIA BioNeMo blueprint for generative AI-based virtual screening
☆26Updated this week
Related projects ⓘ
Alternatives and complementary repositories for generative-virtual-screening
- Cloud-based Drug Binding Structure Prediction☆33Updated 2 months ago
- a pipeline for running MD simulations in the presence of probe molecules for druggability assessment☆12Updated 8 months ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆24Updated 3 years ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆24Updated last month
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆49Updated last month
- Practical Cheminformatics Blog Posts☆53Updated last week
- ☆21Updated last year
- ☆25Updated 3 years ago
- Collection of scripts / notebooks to reliably select datasets☆27Updated 9 months ago
- ☆37Updated 3 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆15Updated 2 weeks ago
- An (unofficial) Python3 module to query the SmallWorld chemical space search server (https://sw.docking.org/search.html)☆34Updated 10 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆38Updated last month
- Fast and accurate molecular docking with an AI pose scoring function☆37Updated 9 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆12Updated last week
- ☆14Updated 2 years ago
- ☆29Updated 3 weeks ago
- cime public repository☆33Updated last year
- A graph-based workflow manager for computational chemistry pipelines☆40Updated 3 weeks ago
- ☆18Updated 2 months ago
- Use AutoDock for Ligand-based Virtual Screening☆20Updated 3 months ago
- docking visualization with py3dmol and streamlit☆23Updated 3 years ago
- ☆47Updated 5 months ago
- ☆85Updated last year
- Codes and scripts for "An artificial intelligence accelerated virtual screening platform for drug discovery"☆38Updated last week
- Machine learning accelerated docking screens☆27Updated last month
- Package for storage and analysis of virtual screenings run with AutoDock-GPU and AutoDock Vina☆41Updated this week
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆12Updated last week
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆19Updated 6 months ago