Nanotekton / drugability
☆11Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for drugability
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 10 months ago
- Code for training machine learning model for reaction condition prediction☆37Updated 4 years ago
- ☆25Updated 4 years ago
- ☆24Updated 10 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆21Updated last year
- ☆56Updated last year
- Optimization of binding affinities in chemical space for drug discovery☆36Updated last year
- graph generative model for molecule☆37Updated 4 years ago
- A collection of small scripts and utilities that would otherwise float around in other repositories☆13Updated 2 years ago
- Tensorflow implementation of Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks☆27Updated 5 years ago
- COMA: Efficient Structure-constrained Molecular Generation using Contractive and Margin losses☆18Updated last year
- Generative Adversarial Network: Optimization in Targeted Design☆12Updated 2 years ago
- A simple molecule fragmentation method.☆30Updated last year
- ☆26Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- 3D ligand-based pharmacophore modeling☆46Updated last year
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆18Updated last year
- The graph-convolutional neural network for pka prediction☆66Updated 10 months ago
- ☆56Updated 8 months ago
- ☆18Updated last year
- Smash molecule and obtain significant fragments☆17Updated 3 years ago
- ☆45Updated 2 years ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆40Updated 2 weeks ago
- Molecular SMILE generation with recurrent neural networks☆19Updated 3 months ago
- ☆17Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 3 years ago
- ☆18Updated last year
- Jupyter Notebook Tutorials for Creating Chemical Space Networks☆32Updated 10 months ago
- Applying deep neural networks for retrosynthesis tasks☆35Updated 4 years ago