AtomwiseInc / cslvaeLinks
Code for the combinatorial synthesis library variational auto-encoder (CSLVAE) as described in the paper, "An efficient graph generative model for navigating ultra-large combinatorial synthesis libraries"
☆14Updated last year
Alternatives and similar repositories for cslvae
Users that are interested in cslvae are comparing it to the libraries listed below
Sorting:
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆24Updated 11 months ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆25Updated 2 weeks ago
- Enhanced Thompson Sampling☆10Updated last month
- ☆12Updated 4 years ago
- ☆25Updated 11 months ago
- ☆23Updated last year
- ☆20Updated 2 years ago
- Target-aware Variational Auto-encoders for Ligand Generation with Multimodal Protein Representation Learning☆30Updated last year
- ☆11Updated 11 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated 2 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆17Updated last week
- Python API for Pharmer☆12Updated 5 years ago
- ☆11Updated 6 months ago
- ☆24Updated 2 years ago
- ☆26Updated 2 years ago
- ☆34Updated 11 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆18Updated 6 months ago
- ☆16Updated 11 months ago
- ☆11Updated 8 months ago
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆10Updated last year
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆13Updated 3 years ago
- Energy minimization post-processing used in PoseBusters☆11Updated 2 months ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 8 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆15Updated last year
- ☆12Updated 4 years ago