keiserlab / e3fp-paper
3D molecular fingerprints (E3FP) paper repo
☆14Updated 3 years ago
Related projects ⓘ
Alternatives and complementary repositories for e3fp-paper
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 4 years ago
- Repository for the featurization of the NiCOlit reaction dataset and machine learning model training for yield prediction☆13Updated 2 years ago
- Modeling Tanimoto distributions for RDKit☆16Updated 4 years ago
- Shape-based alignment of molecules using 3D point-based representation☆19Updated 8 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 3 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆23Updated last year
- Code to analyze SAR datasets for Nonadditivity☆18Updated 3 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆22Updated last year
- WaterDock-2.0 implementation with Akshay Sridhar☆15Updated last year
- ☆23Updated 6 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- A deep reinforcement learning library for conformer generation.☆18Updated 7 months ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 2 years ago
- Python API for Pharmer☆11Updated 5 years ago
- Protein surface topographical mapping tool☆26Updated last year
- ☆13Updated 10 months ago
- ☆11Updated 3 years ago
- Protein-Ligand Interaction Fingerprints☆19Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 2 years ago
- Synthetic Bayesian Classification☆40Updated 3 years ago
- ☆16Updated 2 years ago
- ☆13Updated 3 years ago
- ☆18Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆24Updated 6 months ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated last year
- Genetic algorithm to convert 3D-RISM solvent densities to explicit water molecules in binding pockets☆11Updated 6 years ago
- AutoCorrelation of Pharmacophore Features☆15Updated last year
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago