zyrlia1018 / CMD-GENLinks
Coarse-grained and Multi-dimensional Data-driven molecular generation (CMD-GEN). This framework bridges three-dimensional ligand-protein complex data with two-dimensional drug-like molecule data by utilizing coarse-grained pharmacophore points sampled from diffusion models, thereby enriching the training data for generative models.
☆13Updated last month
Alternatives and similar repositories for CMD-GEN
Users that are interested in CMD-GEN are comparing it to the libraries listed below
Sorting:
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆23Updated last month
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆19Updated 9 months ago
- ☆51Updated 5 months ago
- ☆12Updated last year
- PackDock: a Diffusion Based Side Chain Packing Model for Flexible Protein-Ligand Docking☆34Updated last week
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 11 months ago
- ☆12Updated 11 months ago
- Code Space of SynLlama☆34Updated 4 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 5 months 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
- few-shot compound activity regression☆13Updated last year
- ☆17Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆23Updated 2 years ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- ☆25Updated 8 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆42Updated 4 months ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆13Updated last year
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆34Updated 3 months ago
- ☆12Updated 2 years ago
- A distance distribution-based visualization method for atomic pair energy and precise prediction of absolute binding free energy.☆13Updated 8 months ago
- ☆20Updated last year
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆17Updated last year
- Binding pocket optimization based on force fields and docking scoring functions☆34Updated 7 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆27Updated last year
- ☆19Updated 8 months ago
- ☆26Updated 2 years ago