PharminfoVienna / Retraining_Notebook
Using Jupyter Notebooks for Re-training Machine Learning Models
☆9Updated 2 years ago
Alternatives and similar repositories for Retraining_Notebook:
Users that are interested in Retraining_Notebook are comparing it to the libraries listed below
- ☆9Updated 3 years ago
- Modeling framework for eTRANSAFE project☆13Updated last year
- ☆15Updated last year
- ☆14Updated 2 years ago
- ☆12Updated 6 months ago
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆13Updated last year
- Interface-aware molecular generative framework for protein-protein interaction modulators☆13Updated 3 months ago
- Kinome-wide structural pocket similarity☆10Updated 2 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated 2 months ago
- Interaction profile extraction, scoring, alignment and evaluation of ShEPhERD. [ICLR 2025]☆21Updated 2 months ago
- Python API for Pharmer☆12Updated 5 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- PIDGINv4☆10Updated 3 years ago
- A method for ranking fragments by how much novel information they give about protein targets in fragment screens. When using the results …☆9Updated 2 years ago
- ☆18Updated 2 years ago
- ☆21Updated last year
- Code available for the quantitative pharmacophores☆12Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Merging, linking and placing compounds by stitching bound compounds together like a reanimated corpse☆12Updated last year
- ☆13Updated 3 years ago
- Contributed and additional nodes for maize☆14Updated 3 weeks ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Code for "De novo molecular design with chemical language models"☆13Updated 3 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- ☆19Updated 2 years ago
- ☆18Updated 3 months ago
- DeepCoSI: a Structure-based Deep Graph Learning Network Method for Covalent Binding Site Identification.☆12Updated last year
- Online solubility prediction tool (streamlit) that runs the top-performing ML model (AqSolPred).☆9Updated 5 months ago
- Subpocket-based fingerprint for kinase pocket comparison☆32Updated last year
- ProCare: A Point Cloud Registration Approach to Align Protein Cavities☆29Updated 2 years ago