egg5154 / MolSculptor
☆15Updated last week
Alternatives and similar repositories for MolSculptor:
Users that are interested in MolSculptor are comparing it to the libraries listed below
- Structure-based drug design based on Retrieval Augmented Generation☆16Updated 6 months ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- Energy minimization post-processing used in PoseBusters☆11Updated 2 weeks ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆15Updated last month
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- ☆18Updated 3 months ago
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆20Updated last year
- Antibody Langauge Ensemble Fusion - fuses antibody structural ensemble and language representation for property prediction☆11Updated 11 months ago
- SubPEx (Sub-Pocket Explorer) is a tool to enhance ensemble (multiple-receptor/relaxed-complex) virtual screening. It uses weighted ensemb…☆16Updated 10 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 3 months ago
- ☆11Updated 9 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- ☆12Updated 9 months ago
- ☆21Updated 2 months ago
- Tree-Invent: A novel molecular generative model constrained with topological tree☆12Updated last year
- ☆12Updated 11 months ago
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆17Updated 5 months ago
- ☆24Updated 5 months ago
- ☆13Updated 6 months ago
- ☆12Updated 3 years ago
- Python API for Pharmer☆12Updated 5 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆28Updated 10 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 3 weeks ago
- SE(3)-equivariant point cloud networks for virtual screening☆11Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆21Updated 8 months ago
- Official Implementation of CompassDock☆18Updated 6 months ago
- ☆16Updated 8 months ago
- ☆16Updated 6 months ago
- Code for ApoDock☆19Updated 2 weeks ago
- The official open-source repository for AutoMolDesigner, an easy-to-use Python application dedicated to automated molecular design.☆25Updated 11 months ago