batistagroup / DirectMultiStepLinks
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
☆26Updated 3 months ago
Alternatives and similar repositories for DirectMultiStep
Users that are interested in DirectMultiStep are comparing it to the libraries listed below
Sorting:
- ☆29Updated 2 years ago
- ☆28Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 10 months ago
- ☆17Updated 3 years ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 7 months ago
- ☆26Updated 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
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Enhanced Thompson Sampling☆12Updated 9 months ago
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆30Updated 9 months ago
- ☆39Updated 5 months ago
- Code used to mine surfaces.☆25Updated 10 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆18Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- ☆22Updated 2 years ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Exploring QSAR Models for Activity-Cliff Prediction☆20Updated last year
- Implementation of the Paper "iScore: A ML-Based Scoring Function for de novo Drug Discovery" by S.J. Mahdizadeh, and L.A. Eriksson (https…☆17Updated last year
- Code Space of SynLlama☆42Updated last month
- ☆19Updated 7 months ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆11Updated 7 months ago
- ☆11Updated 4 years ago
- Examples of MolScore implementations☆11Updated last year
- ☆12Updated last year
- ☆53Updated 8 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆38Updated 7 months ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆26Updated last month