deep-scaffold / deep_scaffold
☆25Updated 5 years ago
Alternatives and similar repositories for deep_scaffold:
Users that are interested in deep_scaffold are comparing it to the libraries listed below
- ☆26Updated 2 years ago
- ☆16Updated 2 years ago
- Optimization of binding affinities in chemical space for drug discovery☆36Updated 2 years ago
- ☆19Updated 2 years ago
- ☆55Updated last year
- ☆56Updated 2 years ago
- ☆13Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆43Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated last year
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- Integrative modeling of PROTAC-mediated ternary complex☆26Updated 2 years ago
- ☆45Updated 4 years ago
- ☆24Updated 2 years ago
- 3D ligand-based pharmacophore modeling☆48Updated last year
- Retrosynthetic prediction with Atom Environments☆37Updated last year
- ☆26Updated 2 years ago
- ☆24Updated 2 years ago
- source code for deppHop☆36Updated 2 years ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆54Updated 3 years ago
- ☆18Updated 2 years ago
- OnionNet-2 is constructed based on convolutional neural network (CNN) to predict the protein-ligand binding affinity.☆16Updated last year
- ☆24Updated 9 months ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆17Updated 4 years ago
- ☆22Updated 8 months ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆24Updated last year
- ☆28Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 6 months ago
- ☆37Updated 4 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆24Updated last week
- ☆42Updated 3 years ago