amine179 / DrugDesign
paper link: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00643-2
☆21Updated 2 years ago
Alternatives and similar repositories for DrugDesign:
Users that are interested in DrugDesign are comparing it to the libraries listed below
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- ☆14Updated 2 years ago
- Code for "De novo molecular design with chemical language models"☆17Updated 3 years ago
- ☆20Updated 3 years ago
- ☆12Updated 3 years ago
- ☆9Updated 3 years ago
- Semi-supervised Junction Tree Variational Autoencoder for jointly trained property prediction and molecule structure generation. (AAAI 23…☆11Updated 2 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 3 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆9Updated 9 months ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆10Updated 2 months ago
- ☆12Updated 4 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- The source code for ADME@NCATS application that hosts prediction models for ADME properties. Link to application: https://opendata.ncats.…☆32Updated 2 months ago
- Structure-based drug design based on Retrieval Augmented Generation☆15Updated 3 months ago
- Drug-Likeness☆13Updated 2 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- ☆18Updated 3 weeks ago
- Active learning workflow to train and fine-tune target molecular property predictors with chemist feedback in goal-oriented molecule gene…☆12Updated 2 months ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆20Updated 2 years ago
- Predicting or pretending: artificial intelligence for protein-ligand interactions lack of sufficiently large and unbiased datasets☆12Updated 3 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated last year
- Python API for Pharmer☆11Updated 5 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated last year
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆16Updated 2 years ago
- Drug-Target Interactive Prediction Model using ChemBERTa and ProtBert☆12Updated 3 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆12Updated 10 months ago
- Mol2vec notebooks for use with Binder service☆29Updated 6 years ago