sc8668 / GenScoreLinks
☆40Updated last year
Alternatives and similar repositories for GenScore
Users that are interested in GenScore are comparing it to the libraries listed below
Sorting:
- ☆113Updated 2 years ago
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆60Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆69Updated 2 months ago
- 3D_Molecular_Generation☆105Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- ☆75Updated 2 years ago
- ☆64Updated 7 months ago
- ☆64Updated 2 years ago
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆87Updated 6 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆80Updated last year
- ☆61Updated 6 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- ☆48Updated 2 years ago
- A universal structure-directed lead optimization☆70Updated last week
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆55Updated 2 years ago
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 5 months ago
- ☆15Updated 3 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆88Updated last week
- The public versio☆82Updated 2 years ago
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- ☆63Updated 10 months ago
- ☆19Updated 3 years ago
- ☆32Updated 2 years ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆109Updated last week
- ☆13Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆23Updated last year
- A snakemake-based workflow for FEP and MM(PB/GB)SA calculations with GROMACS☆143Updated this week