jyasonik / MoleculeMO
Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting
☆18Updated 5 years ago
Alternatives and similar repositories for MoleculeMO:
Users that are interested in MoleculeMO are comparing it to the libraries listed below
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- ☆38Updated 4 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- ☆37Updated 4 years ago
- Model to predict kinase-ligand pKi values.☆12Updated last year
- Quantitative Estimate Index for Early-Stage Screening of Compounds Targeting Protein-Protein Interactions☆18Updated last year
- ☆45Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆20Updated last year
- ☆17Updated 4 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆27Updated 3 years ago
- ☆28Updated 2 years ago
- ChemSpaceAL: An Efficient Active Learning Methodology Applied to Protein-Specific Molecular Generation☆16Updated last year
- ☆31Updated 6 years ago
- ☆12Updated 2 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆26Updated 3 years ago
- ☆14Updated 4 months ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- An integrated negative design python library for desirable HTS/VS database design☆45Updated 2 years ago
- ☆28Updated last year
- 2018 RDKit UGM☆14Updated 6 years ago
- Drug-target binding affinity prediction using representation learning, graph mining, and machine learning☆24Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 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
- ☆37Updated 4 years ago