jyasonik / MoleculeMOLinks
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
Sorting:
- Model to predict kinase-ligand pKi values.☆12Updated last year
- ☆38Updated 4 years ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 7 years ago
- Mol2vec notebooks for use with Binder service☆29Updated 7 years ago
- Derivation of structural alerts from bioactivity data sets☆30Updated 9 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
- ☆28Updated 2 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- ☆37Updated 4 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- ☆46Updated 2 years ago
- ☆37Updated 4 years ago
- Retrosynthesis by template prediction (a la Segler and Waller)☆30Updated 6 years ago
- Applying deep neural networks for retrosynthesis tasks☆37Updated 5 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- Generative RNN for molecule de novo design☆18Updated 3 years ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- Learning retrosynthetic pathway design using simulated experience☆19Updated 6 years ago
- A concise and easy-to-customize reimplementation of "ChemProp" (Yang et al, 2019) in PyTorch Geometric.☆23Updated 3 years ago
- ☆31Updated 6 years ago
- Scripts for running lsc model on other datasets☆13Updated 6 years ago
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- ☆14Updated 3 years ago
- DeepCDA☆14Updated 5 years ago
- ☆26Updated 5 years ago
- Generative models of chemical data for PaccMann^RL☆14Updated 2 years ago
- Implementation of the paper "Neuraldecipher - Reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structure…☆26Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆21Updated last year