maplightrx / MapLight-TDCLinks
☆19Updated 2 years ago
Alternatives and similar repositories for MapLight-TDC
Users that are interested in MapLight-TDC are comparing it to the libraries listed below
Sorting:
- ☆64Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Open-source tool for synthons-based library design.☆85Updated last year
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆29Updated 7 months ago
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Updated 3 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆69Updated 3 years ago
- ☆27Updated last year
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- ☆29Updated 2 years ago
- ☆63Updated 10 months ago
- ☆39Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 11 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Accurate ADMET Prediction with XGBoost☆40Updated 2 years ago
- ☆73Updated last year
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- An open library to work with pharmacophores.☆49Updated 2 years ago
- Experiments for the method comparison paper.☆35Updated 4 months ago
- ☆76Updated 2 years ago
- Cheminformatics tool that extends the decomposition of molecules into Bemis-Murcko frameworks.☆52Updated 10 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Updated 8 months ago
- In the current repository, I will try to compile the sources of Cheminformatics that can be helpful for anyone that needs them☆32Updated 11 months ago
- Visualize atom and non-atom attributions and SMILES strings☆49Updated 2 years ago
- ☆41Updated 10 months ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆85Updated 3 months ago
- ☆49Updated 5 years ago
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Uni-FEP-Benchmarks is a benchmark dataset designed to systematically evaluate Uni-FEP.☆49Updated 3 months ago