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:
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆65Updated last year
- ☆70Updated 2 years ago
- ☆110Updated 2 years ago
- ☆61Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- 3D_Molecular_Generation☆103Updated last year
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆45Updated last year
- A universal structure-directed lead optimization☆63Updated 9 months ago
- ☆49Updated 2 years ago
- FEP-SPell-ABFE: An Open Source Alchemical Absolute Binding Free Energy Calculation Workflow for Drug Discovery☆78Updated 11 months ago
- Tool to design cyclic peptides that mimic proteins and target their binding partners.☆16Updated last year
- Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scor…☆22Updated 4 months ago
- ☆61Updated 2 years ago
- Official repo of "CarsiDock: a deep learning paradigm for accurate protein–ligand docking and screening based on large-scale pre-training…☆104Updated 4 months ago
- ☆19Updated 3 years ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆63Updated last month
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 5 months ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆43Updated last year
- Official Github for "PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening" (Chemical Science)☆83Updated 5 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆22Updated last year
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆83Updated 3 weeks ago
- ☆129Updated last year
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- ☆17Updated 3 years ago
- ☆32Updated 2 years ago
- ☆58Updated 5 months ago
- Implementation of PocketXMol, the pocket-interacting molecular generative foundation model.☆99Updated 3 weeks ago
- ☆13Updated 2 years ago
- ☆57Updated 5 months ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year