MolecularAI / DockStreamCommunityLinks
☆27Updated 2 years ago
Alternatives and similar repositories for DockStreamCommunity
Users that are interested in DockStreamCommunity are comparing it to the libraries listed below
Sorting:
- ☆11Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆22Updated 2 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 9 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆13Updated last year
- ☆12Updated last year
- ☆17Updated 2 years ago
- ☆17Updated 3 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Updated 2 years ago
- ☆16Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- ☆25Updated 10 months ago
- Python API for Pharmer☆12Updated 6 years ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆14Updated 2 years ago
- Examples of MolScore implementations☆11Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆35Updated 2 years ago
- Cloud GPU supported NAMD3-based binding free energy difference between two small molecules against the same protein target. This is prob…☆26Updated last month
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 3 weeks ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- ☆17Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 4 years ago
- ☆25Updated 6 years ago
- ☆53Updated 7 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- A toolkit developed to predict and analyze PROTAC-mediated ternary complexes using AlphaFold3 and Boltz-1.☆36Updated 5 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 8 months ago
- ☆26Updated last year