HySonLab / Ligand_GenerationLinks
Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning
☆30Updated last year
Alternatives and similar repositories for Ligand_Generation
Users that are interested in Ligand_Generation are comparing it to the libraries listed below
Sorting:
- Composing Unbalanced Flows for Flexible Docking and Relaxation (ICLR 2025)☆43Updated 3 weeks ago
- ☆43Updated 3 weeks ago
- ☆23Updated last year
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆49Updated last week
- ☆35Updated last year
- This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…☆43Updated 7 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆18Updated 6 months ago
- A benchmark for 3D biomolecular structure prediction models☆59Updated 2 months ago
- Multi-target de novo molecular generator conditioned on AlphaFold's latent protein embeddings.☆65Updated 3 months ago
- ☆48Updated 2 months ago
- Fast and accurate molecular docking with an AI pose scoring function☆40Updated last year
- Guiding diffusion models for antibody sequence and structure co-design with developability properties.☆33Updated 8 months ago
- Implementation of Protein Invariant Point Packer (PIPPack)☆32Updated last year
- Learning to design protein-protein interactions with enhanced generalization (ICLR 2024)☆45Updated 6 months ago
- Training and inference code for ShEPhERD: Diffusing shape, electrostatics, and pharmacophores for bioisosteric drug design [ICLR 2025 ora…☆72Updated this week
- Benchmarking code accompanying the release of `bioemu`☆32Updated last week
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated 9 months ago
- ☆36Updated last month
- Augmented Memory and Beam Enumeration implementation☆24Updated last year
- ☆31Updated last year
- Implementation of the Confidence Bootstrapping procedure for protein-ligand docking.☆26Updated last year
- ☆28Updated last month
- MiniMol is a 10M-parameters molecular fingerprinting model pre-trained on >3300 biological and quantum tasks☆19Updated last month
- ☆32Updated 2 years ago
- ☆27Updated 6 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated 4 months ago
- ICLR 2025 paper: 3DMolFormer: A Dual-channel Framework for Structure-based Drug Discovery☆24Updated 2 months ago
- All in one Structure-Based Virtual Screening workflow based on the concept of consensus docking.☆47Updated 5 months ago
- Code for the paper "Learning to engineer protein flexibility".☆18Updated last week