VicFisher / DiffPhoreLinks
Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping
☆34Updated last week
Alternatives and similar repositories for DiffPhore
Users that are interested in DiffPhore are comparing it to the libraries listed below
Sorting:
- ☆47Updated last month
- ☆36Updated 2 months ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆25Updated 3 months ago
- ☆37Updated 3 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 6 months ago
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆22Updated last month
- ☆32Updated 2 years ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 8 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆25Updated last year
- Fragment-based Molecular Expansion☆20Updated last year
- ☆43Updated 2 weeks ago
- ☆22Updated 10 months ago
- Physics-Guided All-Atom Diffusion Model for Accurate Protein-Ligand Complex Prediction☆59Updated 2 months ago
- ☆27Updated 5 months ago
- Workflow to clean up and fix structural problems in protein-ligand binding datasets☆46Updated last month
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆19Updated 9 months ago
- few-shot compound activity regression☆13Updated 10 months ago
- Binding pocket optimization based on force fields and docking scoring functions☆33Updated 3 months ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆19Updated last year
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆28Updated last month
- ☆26Updated 2 years ago
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆32Updated 11 months ago
- ☆17Updated 2 years ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆68Updated 2 weeks ago
- ☆18Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆13Updated 3 weeks ago
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Structure prediction and design of proteins with noncanonical amino acids☆72Updated 3 weeks ago