znavoyan / vae-embeddingsLinks
Physico-chemical and biological property prediction for small molecules
☆13Updated 3 years ago
Alternatives and similar repositories for vae-embeddings
Users that are interested in vae-embeddings are comparing it to the libraries listed below
Sorting:
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 5 years ago
- A script using RDKit to reproduce the BBB score reported by Gupta.☆11Updated 4 years ago
- Drug-Likeness☆16Updated 3 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆26Updated 3 years ago
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆30Updated 3 years ago
- ☆22Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated last year
- Python scripts for molecular docking of molecules vs DUDE protein targets, using Vina☆23Updated 5 years ago
- Parallelized Open Babel & Autodock suite Pipeline☆24Updated 7 years ago
- The QED (Quantitative Estimation of Drug-likeness) molecular descriptor to use in combination with RDKit☆14Updated 3 years ago
- Extended Connectivity Interaction Features☆31Updated 4 years ago
- Tools to calculate descriptors from molecular dynamics and it's application to predict drug resistance.☆15Updated 2 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆13Updated 2 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- Molecular SMILE generation with recurrent neural networks☆21Updated 6 months ago
- Generative models of chemical data for PaccMann^RL☆13Updated 2 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- A Python wrapper for alvaDesc software☆10Updated last year
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆32Updated 8 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆29Updated 3 years ago
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 3 years ago
- pains filter using rdktit☆10Updated 10 years ago
- Cyclic-peptide - protein complexes benchmark and associated scripts and data☆14Updated last year
- Kinome-wide structural pocket similarity☆10Updated 3 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆12Updated 12 years ago
- ☆11Updated 2 years ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆38Updated 2 years ago
- ☆17Updated 4 years ago
- ☆22Updated 2 years ago