compsciencelab / PromptSMILESLinks
Scaffold decoration and fragment linking with chemical language models and RL
☆26Updated 3 months ago
Alternatives and similar repositories for PromptSMILES
Users that are interested in PromptSMILES are comparing it to the libraries listed below
Sorting:
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆25Updated 3 weeks ago
- AI-augmented R-group exploration in medicinal chemistry☆17Updated 9 months ago
- ☆26Updated 2 years ago
- ☆20Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- An implementation of the Solubility Forecast Index (SFI)☆21Updated 2 years 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
- ML-guided visual inspection for molecular docking☆16Updated 3 weeks ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 5 months ago
- ☆16Updated 2 years ago
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated 8 months ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆11Updated 11 months ago
- ☆27Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 7 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- ☆13Updated 3 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆17Updated this week
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆11Updated 6 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- ☆16Updated 11 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆44Updated 3 years ago
- ☆12Updated last year
- ☆17Updated 3 weeks ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆18Updated 2 years ago
- ☆21Updated 4 months ago
- ☆34Updated last year
- ☆22Updated 10 months ago
- ☆17Updated last year