jyasonik / MoleculeMOLinks
Multiobjective De Novo Drug Design with Recurrent Neural Networks and Nondominated Sorting
☆18Updated 6 years ago
Alternatives and similar repositories for MoleculeMO
Users that are interested in MoleculeMO are comparing it to the libraries listed below
Sorting:
- My (small) research project in solubility of drug-like molecules☆18Updated 5 years ago
- ☆45Updated 3 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆37Updated 3 years ago
- Generative RNN for molecule de novo design☆20Updated 4 years ago
- ☆41Updated 5 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- ☆31Updated 7 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- ☆11Updated 2 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated 2 years ago
- Boosting Docking-Based Virtual Screening with Deep Learning☆32Updated 5 years ago
- Python for chemoinformatics☆52Updated 6 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆34Updated last year
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- ☆26Updated 2 years ago
- ☆10Updated 6 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆20Updated 7 years ago
- Collection of scripts / notebooks to reliably select datasets☆29Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 5 years ago
- Three-dimensional force fields fingerprints☆27Updated 4 years ago
- Derivation of structural alerts from bioactivity data sets☆31Updated 9 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆36Updated 3 years ago
- ☆37Updated 4 years ago
- ☆17Updated 5 years ago