batistagroup / DirectMultiStepLinks
DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis
☆22Updated this week
Alternatives and similar repositories for DirectMultiStep
Users that are interested in DirectMultiStep are comparing it to the libraries listed below
Sorting:
- ☆16Updated 7 months ago
- ☆27Updated 2 years ago
- ☆26Updated 2 years ago
- ☆25Updated last year
- ☆17Updated 2 years ago
- Code used to mine surfaces.☆22Updated 6 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☆27Updated 5 months ago
- ☆20Updated 2 years ago
- ☆39Updated 5 months ago
- ☆17Updated 2 years ago
- DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such tha…☆26Updated 2 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆30Updated 3 months ago
- Knowledge-Guided Diffusion Model for 3D Ligand-Pharmacophore Mapping☆40Updated 3 months ago
- ☆17Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- ☆16Updated last year
- ML-guided visual inspection for molecular docking☆20Updated 3 months ago
- Exploring QSAR Models for Activity-Cliff Prediction☆19Updated last year
- ☆27Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆18Updated 11 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…☆16Updated last year
- Augmented Memory and Beam Enumeration implementation☆25Updated last year
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆32Updated 3 months ago
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆31Updated 4 years ago
- 3D-MCTS: A general structure-based molecule generation method with MCTS.☆44Updated last year
- ☆51Updated 4 months ago
- ☆14Updated 2 years ago
- ☆13Updated 7 months ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Updated 3 years ago