egg5154 / MolSculptorLinks
☆20Updated 2 weeks ago
Alternatives and similar repositories for MolSculptor
Users that are interested in MolSculptor are comparing it to the libraries listed below
Sorting:
- Structure-based drug design based on Retrieval Augmented Generation☆19Updated 11 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- ☆16Updated 11 months ago
- DrugGen: Advancing Drug Discovery with Large Language Models and Reinforcement Learning Feedback☆17Updated 3 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆16Updated 9 months ago
- ML-guided visual inspection for molecular docking☆20Updated 3 months ago
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆31Updated 2 months ago
- ☆51Updated 4 months ago
- ☆11Updated last year
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- Autoregressive fragment-based diffusion for target-aware ligand design☆29Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆22Updated last year
- scripts to find PBD structures for cancer driver proteins☆31Updated 7 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…☆16Updated last year
- The BigBind protein-ligand binding dataset (and BayesBind benchmark)☆19Updated 10 months ago
- ☆12Updated 3 years ago
- Official Implementation of CompassDock☆20Updated 11 months ago
- ☆17Updated 3 months ago
- ☆25Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆14Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- Code for ApoDock☆20Updated 5 months ago
- Benchmarking active learning protocols for ligand binding affinity prediction☆12Updated last year
- Energy minimization post-processing used in PoseBusters☆12Updated 5 months ago
- ☆39Updated 5 months ago
- ☆23Updated 7 months ago
- ☆26Updated 2 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 5 months ago
- ☆12Updated last year