gnina / OMTRALinks
A Multi-Task Generative model for Structure-Based Drug Design
☆54Updated last week
Alternatives and similar repositories for OMTRA
Users that are interested in OMTRA are comparing it to the libraries listed below
Sorting:
- ☆53Updated 8 months ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆23Updated 2 weeks ago
- Python code to run Thermal Titration Molecular Dynamics (TTMD) simulations☆20Updated last year
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆13Updated 2 years ago
- Binding pocket optimization based on force fields and docking scoring functions☆37Updated 9 months ago
- ☆38Updated last year
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated 6 months ago
- ☆26Updated 10 months ago
- ☆28Updated last month
- Cryptic pocket prediction using AlphaFold 2☆24Updated 3 years ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆26Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆29Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆26Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆36Updated 5 months ago
- DiffDock implementation that adds support for HPC execution using Slurm and Singularity☆26Updated 7 months ago
- ☆21Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆46Updated 2 months ago
- scripts to find PBD structures for cancer driver proteins☆31Updated last month
- Code and notebook for our paper "Assessing interaction recovery of predicted protein-ligand poses"☆19Updated last year
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆31Updated this week
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- Automated molecular dynamics simulations workflow for high-throughput assessment of protein-ligand dynamics☆19Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆18Updated last year
- Weighted Ensemble Data Analysis and Plotting☆25Updated last month
- ☆41Updated 9 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago