CADD-SC / ADMET_Prediction_ModelsLinks
☆11Updated this week
Alternatives and similar repositories for ADMET_Prediction_Models
Users that are interested in ADMET_Prediction_Models are comparing it to the libraries listed below
Sorting:
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆11Updated last year
- ☆18Updated 8 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆16Updated 3 weeks ago
- ☆13Updated 3 years ago
- ☆11Updated 11 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- ☆14Updated 8 months ago
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- ☆9Updated 3 years ago
- Fragment Linker Prediction Using Deep Encoder-Decoder Network for PROTAC Drug Design☆10Updated last year
- Benchmarking compound activity prediction for real-world drug discovery applications☆12Updated last year
- ☆12Updated 11 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- 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
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago
- Learning Protein-Ligand Properties with Atomic Environment Vectors☆10Updated last year
- Benchmarking active learning protocols for ligand binding affinity prediction☆11Updated last year
- ☆19Updated 5 months ago
- A repository of the analysis and simulation tools for biomolecular modeling, simulations and drug discovery☆12Updated 3 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
- ☆11Updated 11 months ago
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- A versatile workflow for the generation of receptor-based pharmacophore models for virtual screening☆27Updated last month
- Official Implementation of CompassDock☆20Updated 8 months ago
- Python API for Pharmer☆12Updated 6 years ago
- ☆26Updated 2 years ago
- Enhanced Thompson Sampling☆10Updated 2 months ago
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆19Updated 2 months ago
- Integrative modeling of PROTAC-mediated ternary complex☆27Updated 3 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago