bigginlab / aescoreLinks
Learning Protein-Ligand Properties with Atomic Environment Vectors
☆10Updated last year
Alternatives and similar repositories for aescore
Users that are interested in aescore are comparing it to the libraries listed below
Sorting:
- WaterDock-2.0 implementation with Akshay Sridhar☆21Updated 2 years ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 9 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆27Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 6 months ago
- ☆12Updated 4 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆18Updated last month
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- ☆52Updated 7 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated this week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 2 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- ☆22Updated 11 months ago
- Consensus pharmacophore for Drug Design☆14Updated 3 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆21Updated 2 years ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆19Updated 2 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated last month
- ☆20Updated last year
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 4 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 8 months ago
- This is the first model that can simultaneously predict the RMSD of the ligand docking pose and the binding strength against the target.☆20Updated 11 months ago
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆22Updated 2 years ago
- ☆13Updated last year
- InteractionDrawer is a JavaScript library for the drawing of highly interactive 2D ligand interaction diagrams.☆25Updated 2 years ago
- Use AutoDock for Ligand-based Virtual Screening☆22Updated last year
- ☆12Updated last year
- ☆25Updated 9 months ago