sekijima-lab / mermaid
☆13Updated 3 years ago
Alternatives and similar repositories for mermaid:
Users that are interested in mermaid are comparing it to the libraries listed below
- ☆26Updated 2 years ago
- ☆19Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆37Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated this week
- AI-augmented R-group exploration in medicinal chemistry☆15Updated 6 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆23Updated 2 months ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆15Updated last year
- ☆15Updated 8 months ago
- ☆23Updated 8 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆27Updated 9 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…☆13Updated 9 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆18Updated 2 weeks ago
- Python API for Pharmer☆10Updated 5 years ago
- ☆15Updated 2 years ago
- ☆12Updated 10 months ago
- ☆16Updated 7 months ago
- ☆23Updated 2 years ago
- ☆12Updated last year
- ☆18Updated 2 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆17Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆12Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆25Updated this week
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 5 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆22Updated 4 months ago
- ☆13Updated last month
- ☆19Updated last month
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago