pb3lab / workshops
Workshops on Computational Biology organized by our lab
☆10Updated 8 months ago
Related projects ⓘ
Alternatives and complementary repositories for workshops
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆13Updated 4 years ago
- Welcome to Colab_NAMD_suit, your gateway to running MD simulations!☆13Updated 5 months ago
- A Python toolkit to compute molecular features and predict activities and properties of small molecules☆18Updated 2 years ago
- Official Implementation of CompassDock☆14Updated last month
- PyMOL Plugin for displaying polar contacts☆16Updated 5 years ago
- ☆13Updated 3 years ago
- FASTDock: A Pipeline for Allosteric Drug Discovery - example scripts and jupyter notebook☆19Updated last year
- Machine learning model for predicting Human Oral Bioavailability☆13Updated 2 years ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆19Updated 3 months ago
- For the purpose of post progressing of MD carried by gromacs☆17Updated 7 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- Collection of scripts / notebooks to reliably select datasets☆27Updated 9 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆11Updated last week
- Personal Notes☆23Updated 3 weeks ago
- GUI for interactive graph-based analyses of hydrogen bond networks in crystal structures and MD trajectories.☆9Updated last year
- Code for "IDL-PPBopt: A Strategy for Prediction and Optimization of Human Plasma Protein Binding of Compounds via an Interpretable Deep L…☆8Updated last year
- MSMD (mixed-solvent molecular dynamics) engine and analysis tools☆17Updated last month
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆11Updated 7 months ago
- Fraction of Common Contacts Clustering Algorithm for Protein Structures☆26Updated 3 years ago
- Prediction of Protein-Small molecule binding affinities☆14Updated last month
- MEGADOCK on Google Colaboratory☆14Updated last year
- A place to store and edit the lab handbook for UCL courses that involve the use of open source tools in molecular docking.☆22Updated 2 years ago
- ☆9Updated last year
- MD pharmacophores and virtual screening☆32Updated 11 months ago
- De novo molecular design with deep molecular generative models for protein-protein interaction(PPI) inhibitors☆18Updated 2 weeks ago
- ☆27Updated 6 months ago
- Paper for release☆11Updated 3 years ago
- Predicting Nanobody Binding Epitopes Based on a Pretrained RoBERTa-based Model☆13Updated 5 months ago
- Python code to run Supervised Molecular Dynamics (SuMD) simulations☆12Updated 7 months ago
- ☆18Updated 3 years ago