alexarnimueller / SMILES_generator
Generative RNN for molecule de novo design
☆18Updated 3 years ago
Alternatives and similar repositories for SMILES_generator:
Users that are interested in SMILES_generator are comparing it to the libraries listed below
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆38Updated last year
- Python API for Pharmer☆12Updated 5 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- ☆13Updated 3 years ago
- ☆28Updated last year
- ☆24Updated 2 years ago
- ☆19Updated 2 years ago
- ☆26Updated 2 years ago
- ☆9Updated 3 years ago
- Tool for mining structure-property relationships from chemical datasets☆16Updated 5 months ago
- ☆28Updated 2 years ago
- ☆45Updated 4 years ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 2 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 7 months ago
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- ☆25Updated 5 years ago
- ☆26Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆12Updated 4 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago
- ☆21Updated 4 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆23Updated 3 years ago
- blogpost notebooks☆20Updated 4 years ago
- ☆16Updated 2 years ago
- RF-Score-VS binary☆31Updated 6 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- ☆18Updated 3 months ago