batistagroup / DirectMultiStepLinks
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
☆26Updated 4 months ago
Alternatives and similar repositories for DirectMultiStep
Users that are interested in DirectMultiStep are comparing it to the libraries listed below
Sorting:
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 11 months ago
- ☆29Updated 2 years ago
- ☆28Updated 2 years ago
- 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
- ☆17Updated 3 years ago
- ☆26Updated last year
- Small molecules discovery with different active deep learning strategies. Codebase for the paper: "Traversing chemical space with active …☆28Updated last year
- Code used to mine surfaces.☆28Updated 11 months ago
- Source code for paper "MolSHAP: Interpreting Structure-Activity Relationships for Compound Optimization"☆24Updated 2 years ago
- This Code is for Fragment-wise 3D Structure-based Molecular Generation with Reliable Geometry☆31Updated 10 months ago
- ☆20Updated 8 months ago
- ☆17Updated this week
- ☆17Updated 2 years ago
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Updated 8 months ago
- ☆22Updated 2 years ago
- ☆12Updated last year
- ☆54Updated 8 months ago
- ☆18Updated last year
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆27Updated 2 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆31Updated 8 months ago
- Enhanced Thompson Sampling☆12Updated 9 months ago
- 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
- Exploring QSAR Models for Activity-Cliff Prediction☆22Updated last year
- ☆13Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Updated 8 months ago
- Source code and data of the paper entitled "iCYP-MFE: Identifying Human Cytochrome P450 Inhibitors using Multi-task Learning and Molecula…☆17Updated 2 years ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆46Updated last week