AtomwiseInc / cslvae
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"
☆13Updated last year
Alternatives and similar repositories for cslvae:
Users that are interested in cslvae are comparing it to the libraries listed below
- Python API for Pharmer☆11Updated 5 years ago
- ☆18Updated last year
- ☆12Updated 4 years ago
- ☆24Updated 8 months ago
- ☆23Updated 6 months ago
- ☆19Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 2 months ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆13Updated 3 years ago
- Augmented Memory and Beam Enumeration implementation☆23Updated 7 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆19Updated 2 months ago
- Chemical Science 2023: An equivariant generative framework for molecular graph-structure Co-design☆8Updated last year
- ☆14Updated last year
- Augmenting a training dataset of the generative diffusion model for molecular docking with artificial binding pockets☆9Updated 8 months ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 8 months ago
- ☆22Updated 8 months ago
- ☆21Updated 5 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆22Updated last year
- ☆26Updated last year
- ☆14Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- ☆15Updated 6 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆15Updated 8 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆15Updated 3 months ago
- ☆11Updated 4 months ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- ☆12Updated 3 years ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆11Updated last year