BenderGroup / PIDGINv4Links
PIDGINv4
☆11Updated 3 years ago
Alternatives and similar repositories for PIDGINv4
Users that are interested in PIDGINv4 are comparing it to the libraries listed below
Sorting:
- ChEMBL Similarity Search☆17Updated 4 years ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated last year
- pains filter using rdktit☆11Updated 10 years ago
- These files are meant to accompany "What are our models really telling us? A practical tutorial on avoiding common mistakes when buildin…☆13Updated 12 years ago
- ☆27Updated 3 years ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Program to create tautomers and ionisation states relevant to physiological pH.☆10Updated 8 years ago
- A knowledge-based method for determining small molecule binding "hotspots".☆37Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆22Updated 2 years ago
- Materials from the (virtual) 2021 RDKit UGM☆38Updated 3 years ago
- cime public repository☆33Updated 2 years ago
- ☆12Updated 3 years ago
- python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors☆26Updated 3 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 5 years ago
- Scaffold decoration and fragment linking with chemical language models and RL☆26Updated 3 months ago
- Optimized version of the Reaction Decoder Tool (RDTool)☆18Updated 4 years ago
- Automated de novo design of drug-like molecular libraries based on deep learning multi-objective optimization☆13Updated 5 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Updated 7 years ago
- ☆34Updated last year
- ☆45Updated 4 years ago
- A repository for the development of data analysis tools for replica exchange molecular dynamics (REMD) simulations☆12Updated 2 years ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆20Updated 3 years ago
- a library for massive analyses of internal voids in biomolecules and ligand transport through them☆8Updated 2 years ago
- ☆24Updated 2 years ago
- ☆54Updated 4 months ago
- This workflow includes Quantitative Structure-Activity Relationship (QSAR) models to predict the hERG-related cardiotoxicity of chemicals…☆8Updated 2 years ago
- Open-source online virtual screening tools for large databases☆27Updated last year
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Benchmark interpretation of QSAR models☆15Updated 2 years ago