mseok / PIGNet2Links
Official implementation of "PIGNet2: a versatile deep learning-based proteinligand interaction prediction model for binding affinity scoring and virtual screening" (Digital Discovery)
☆18Updated 5 months ago
Alternatives and similar repositories for PIGNet2
Users that are interested in PIGNet2 are comparing it to the libraries listed below
Sorting:
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- ☆57Updated 2 years ago
- ☆22Updated 10 months ago
- ☆17Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆34Updated last week
- Official Github for "3D Molecular Generative Framework for Interaction-guided Drug Design" (Nature Communications)☆61Updated 11 months ago
- ☆35Updated last year
- ☆20Updated 2 years ago
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- ☆13Updated 4 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- ☆47Updated last month
- ☆18Updated 2 years ago
- ☆56Updated last year
- ☆14Updated 3 years ago
- ☆32Updated 2 years ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated 11 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- ☆26Updated 2 years ago
- Retrosynthetic prediction with Atom Environments☆37Updated 2 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆12Updated 4 months ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆39Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- ☆43Updated last year