jiaxianyan / DeltaDock
☆21Updated 4 months ago
Alternatives and similar repositories for DeltaDock:
Users that are interested in DeltaDock are comparing it to the libraries listed below
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated 3 months ago
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆31Updated 4 months ago
- ☆29Updated 3 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last week
- ☆32Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆35Updated 3 months ago
- ☆28Updated 2 years ago
- ☆29Updated 10 months ago
- Guiding diffusion models for antibody sequence and structure co-design with developability properties.☆31Updated 3 months ago
- ☆49Updated last year
- ☆9Updated 4 months ago
- Controlling the usage of hydrophobic residues on AfDesign for binder peptide design with AlphaFold hallucination protocol☆31Updated last year
- Interpretable AI pipeline improving binding predictions for novel protein targets and ligands☆37Updated 9 months ago
- Kinase–drug binding prediction with calibrated uncertainty quantification☆23Updated last year
- ☆30Updated 4 months ago
- Graph variational encoders for drug engineering and potentiation☆29Updated last year
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆51Updated last year
- ☆13Updated 3 months ago
- Projecting Molecules into Synthesizable Chemical Spaces (ICML 2024)☆37Updated this week
- ☆54Updated last year
- Implementation of DiffDock-Pocket: Diffusion for Pocket-Level Docking with Side Chain Flexibility☆26Updated 7 months ago
- Tailoring Molecules for Protein Pockets: a Transformer-based Generative Solution for Structured-based Drug Design☆20Updated last year
- ☆23Updated 8 months ago
- BioLiP2 database curation and web interface☆23Updated last week
- Reaction-Conditioned Virtual Screening of Enzymes☆27Updated 3 months ago
- This is the official implementation of the paper "A Deep Learning Approach for Rational Ligand Generation with Property Control via React…☆15Updated 5 months ago
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆27Updated last year
- Implementation of CycPeptMP, an accurate and efficient model for predicting the membrane permeability of cyclic peptides☆18Updated 2 months ago
- Highly accurate and efficient deep learning paradigm for full-atom protein loop modeling with KarmaLoop☆11Updated 8 months ago