pb3lab / workshopsLinks
Workshops on Computational Biology organized by our lab
☆10Updated last year
Alternatives and similar repositories for workshops
Users that are interested in workshops are comparing it to the libraries listed below
Sorting:
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated last month
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆18Updated 2 years ago
- ☆19Updated 6 months ago
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆21Updated 7 months ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆15Updated last year
- ☆13Updated 3 years ago
- MD pharmacophores and virtual screening☆33Updated last year
- A PyMOL plugin with accompanying Docker image for kinase inhibitor binding and affinity prediction☆12Updated last year
- Python package wrapping the DOCK Fortran program and providing several tools built on top of it.☆14Updated last week
- Collection of scripts / notebooks to reliably select datasets☆28Updated last year
- Snippets for common computer-aided drug design tasks☆10Updated 7 years ago
- Python API for Pharmer☆12Updated 6 years ago
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 3 years ago
- Code to accompany "Practical Cheminformatics With Open Source Software"☆16Updated 3 years ago
- ☆18Updated 9 months ago
- ACGCN: Graph Convolutional Networks for Activity Cliff Prediction Between Matched Molecular Pairs (Park et al., 2022)☆19Updated 2 years ago
- ☆36Updated 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
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆15Updated last year
- Cloud-based Drug Binding Structure Prediction☆38Updated 4 months ago
- In process work on active learning tutorials☆11Updated last year
- Comprehensive cardiotoxicity prediction tool of small molecules on three targets: hERG, Nav1.5, Cav1.2☆19Updated 9 months ago
- ☆14Updated 3 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- MzDOCK - An Automated GUI based pipeline for Molecular Docking☆18Updated 5 months ago
- ☆27Updated 3 years ago
- EViS: an Enhanced Virtual Screening Approach based on Pocket Ligand Similarity☆14Updated 3 years ago