JamEwe / ADMET-PrIntLinks
Evaluation of physicochemical and ADMET properties as an important stage of the drug design process – prediction, interpretation, and optimization
☆17Updated 9 months ago
Alternatives and similar repositories for ADMET-PrInt
Users that are interested in ADMET-PrInt are comparing it to the libraries listed below
Sorting:
- 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
- Code used to mine surfaces.☆28Updated 11 months ago
- Code used in paper for G-loop mining.☆20Updated 11 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆40Updated 2 years ago
- Official implementation of RuSH (Scaffold Hopping with Generative Reinforcement Learning). Includes ScaffoldFinder algorithm for 2D decor…☆19Updated 11 months ago
- ☆28Updated 2 years ago
- ☆41Updated 10 months 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
- Code to perform scaffold hopping and virtual screening using WHALES descriptors.☆33Updated 5 years ago
- Efficient Sampling of PROTAC-Induced Ternary Complexes☆12Updated 8 months ago
- ☆17Updated 2 years ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆20Updated last year
- ☆29Updated 2 years ago
- ☆17Updated last week
- ☆26Updated last year
- DirectMultiStep: Direct Route Generation for Multistep Retrosynthesis☆26Updated 4 months ago
- ☆18Updated last year
- AI-augmented R-group exploration in medicinal chemistry☆20Updated last year
- 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 8 months ago
- A Deep-learning Driven Predictor of Compound Synthesis Accessibility☆40Updated 8 months ago
- ☆17Updated 2 years ago
- Examples of MolScore implementations☆11Updated last year
- CosolvKit is a versatile tool for cosolvent MD preparation and analysis☆28Updated 3 months ago
- ☆13Updated last year
- Virtual screening approach for fragments selection and merging to lead-like compounds☆13Updated 4 years ago
- Accurate ADMET Prediction with XGBoost☆40Updated 2 years ago
- ☆22Updated 2 years ago
- ☆12Updated last year
- ☆17Updated 3 years ago