WIMNZhao / TS_EnhancedLinks
Enhanced Thompson Sampling
☆10Updated 5 months ago
Alternatives and similar repositories for TS_Enhanced
Users that are interested in TS_Enhanced are comparing it to the libraries listed below
Sorting:
- ☆13Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated last year
- ☆17Updated last year
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 6 months ago
- ☆11Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆22Updated last month
- ☆18Updated 7 months ago
- Examples of MolScore implementations☆11Updated last year
- ML-guided visual inspection for molecular docking☆20Updated 4 months ago
- ☆12Updated 10 months ago
- ☆21Updated 2 years ago
- Extended version of the Chemprop framework that allows the calculation of atomistic and molecular Jazzy/Kallisto features.☆16Updated 9 months ago
- ☆12Updated 4 years ago
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- ☆26Updated 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
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆27Updated last month
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆24Updated last week
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 4 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Rapid construction of chemical pipelines in interactive notebooks and cli usage☆12Updated last year
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆22Updated 9 months ago
- Code used to mine surfaces.☆22Updated 7 months ago
- ☆16Updated 11 months ago
- ☆13Updated 8 months ago
- PROTACable is an end-to-end in-silico design toolkit for novel PROTACs☆29Updated last year
- ☆17Updated 4 months ago
- ☆17Updated 2 years ago