amine179 / DrugDesignLinks
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
Sorting:
- ☆12Updated 4 years ago
- 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
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Updated 5 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- Prediction of anti-breast cancer active molecules.☆8Updated 3 years ago
- ☆12Updated 4 years ago
- Code for "A Comparative Study of the Performance for Predicting Biodegradability Classification: The Quantitative Structure–Activity Rela…☆9Updated 2 years ago
- ☆12Updated 4 years ago
- Notebook for standardization of actvity data, nonadditivity analysis and its evaluation.☆12Updated 2 years ago
- Official repository for multitask deep learning models.☆19Updated 4 years ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆8Updated 2 years ago
- ☆9Updated 3 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Code for paper "Human-in-the-Loop Assisted de Novo Molecular Design".☆23Updated 2 years ago
- ☆12Updated 3 years ago
- ☆18Updated last week
- Hierarchical template correction for chemical reactions☆14Updated 11 months ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆23Updated 3 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Updated 4 years ago
- Molecule SMILES generation with GAN and Reinforcement Learning (Training Language GAN from scratch)☆12Updated 3 years ago
- ☆19Updated 6 months ago
- ☆13Updated 3 years ago
- Supporting models and data to doi 10.1021/acs.jcim.1c01163☆15Updated 2 years ago
- ☆10Updated 3 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- ☆11Updated last year
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago