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:
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- ☆63Updated 2 years ago
- The official PyTorch implementation of PGMG: A Pharmacophore-Guided Deep Learning Approach for Bioactive Molecule Generation.☆68Updated 2 years ago
- Pytorch implementation of “MF-SuP-pKa: multi-fidelity modeling with subgraph pooling mechanism for pKa prediction”☆20Updated 2 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 6 months ago
- ☆63Updated 10 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- ☆41Updated 10 months ago
- Retrosynthetic prediction with Atom Environments☆38Updated 2 years ago
- Matcher is a tool for understanding how chemical structure optimization problems have been solved. Matcher enables deep control over sear…☆66Updated last year
- Repository for SMILES-based RNNs for reinforcement learning-based de novo molecule generation☆67Updated 2 months ago
- ☆29Updated 2 years ago
- ☆17Updated 3 years ago
- toolkit for prediction pKa values of small molecules via graph convolutional networks☆70Updated 3 years ago
- Accurate ADMET Prediction with XGBoost☆40Updated 2 years ago
- ☆32Updated 3 years ago
- An open library to work with pharmacophores.☆48Updated 2 years ago
- ☆77Updated 2 years ago
- InteractionGraphNet: a Novel and Efficient Deep Graph Representation Learning Framework for Accurate Protein-Ligand Interaction Predictio…☆47Updated 2 years ago
- Official implementation of "Equivariant Shape-Conditioned Generation of 3D Molecules for Ligand-Based Drug Design"☆67Updated last year
- The graph-convolutional neural network for pka prediction☆92Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 11 months ago
- ☆42Updated 3 years ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆39Updated 7 months ago
- ☆72Updated last year
- Graph variational encoders for drug engineering and potentiation☆30Updated 2 years ago
- Code and datasets from the manuscript "Comparing IC50 or Ki values from different sources is a source of significant noise".☆45Updated 2 years ago
- ☆47Updated 5 years ago
- ☆100Updated last year