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☆16Updated last year
- ☆26Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆13Updated 7 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 6 months ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆22Updated 9 months ago
- Use AutoDock for Ligand-based Virtual Screening☆23Updated last year
- ☆21Updated 2 years ago
- AI/ML Based QSAR Modeling and Translation to Deployable QSAR WebApps☆16Updated last month
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 10 months ago
- ☆51Updated 4 months ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- ☆12Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- Consensus pharmacophore for Drug Design☆13Updated last month
- ☆20Updated last year
- ☆25Updated 7 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆17Updated last year
- ☆13Updated last year
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- GenUI frontend application. It provides a GUI to the GenUI REST API web services.☆21Updated 2 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- DSDPFlex: Flexible-Receptor Docking with GPU Acceleration☆24Updated 3 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
- ☆21Updated 9 months ago
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆37Updated last week