NVIDIA-BioNeMo-blueprints / generative-virtual-screeningLinks
NVIDIA BioNeMo blueprint for generative AI-based virtual screening
☆78Updated last month
Alternatives and similar repositories for generative-virtual-screening
Users that are interested in generative-virtual-screening are comparing it to the libraries listed below
Sorting:
- A model-context-protocol server for molecules.☆86Updated 8 months ago
- Learning Binding Affinities via Fine-tuning of Protein and Ligand Language Models☆33Updated last year
- ☆52Updated 3 years ago
- BitBIRCH-Lean, a memory-efficient implementation of BitBIRCH designed for high-throughput clustering of huge molecular libraries☆96Updated this week
- Ligand-Protein Interaction Mapping☆69Updated 8 months ago
- LABODOCK: A Colab-Based Molecular Docking Tools☆50Updated 11 months ago
- NVIDIA BioNeMo blueprint for generative protein binder design☆34Updated last month
- A Consensus Docking Plugin for PyMOL☆79Updated last year
- ☆101Updated 10 months ago
- Automatic gromacs protocol from preparation to production with ligand parametrization through☆77Updated 9 months ago
- GenMol is a generative AI model for creating novel molecules. It utilizes masked discrete diffusion and fragment-based generation to crea…☆147Updated 3 weeks ago
- Plugin for folding sequences directly in PyMOL☆112Updated 5 months ago
- Structure prediction of alternative protein conformations☆80Updated 10 months ago
- Protein Structure Analysis☆63Updated 3 months ago
- A CUDA implementation of Vina-GPU☆30Updated 3 years ago
- A foundational package for molecular predictive modelling☆94Updated last year
- ☆67Updated 8 months ago
- Slides + Iframe = sliFrame☆55Updated 9 months ago
- Graph Attention Site Prediction (GrASP): Identifying Druggable Binding Sites Using Graph Neural Networks with Attention☆54Updated 6 months ago
- Python package to run molecular dynamics simulation of a protein-ligand complex in a single line of code.☆177Updated 3 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆42Updated last year
- Learning Universal Representations of Intermolecular Interactions with ATOMICA☆192Updated 3 months ago
- Python package for the analysis of natural and modified peptides using a set of modules to study their sequences☆44Updated last month
- A single model for all your molecular design tasks☆161Updated 3 months ago
- DrugHIVE: Structure-based drug design with a deep hierarchical generative model☆105Updated last year
- OVO, an open-source ecosystem for de novo protein design☆87Updated 3 weeks ago
- AlphaFold-initiated replica exchange protein docking☆86Updated 7 months ago
- Code for peptide ligand design with machine learning models.☆28Updated last year
- An automatic workflow to perform MM/GB(PB)SA calculations from force field building, and structure optimization to free energy calculatio…☆123Updated last year
- ☆37Updated 3 years ago