pharmbio / phil_LNP_modellingLinks
Python code and jupyter notebooks to accompany the manuscript "Deep learning models for lipid-nanoparticle-based drug delivery"
☆13Updated 5 years ago
Alternatives and similar repositories for phil_LNP_modelling
Users that are interested in phil_LNP_modelling are comparing it to the libraries listed below
Sorting:
- Python wrapper for OSRA. Supports R-Group logic and integration with ChemSchematicResolver☆10Updated 5 years ago
- ☆12Updated 4 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 3 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆14Updated 4 years ago
- Data repository for pkasolver☆13Updated 3 years ago
- ☆14Updated 3 years ago
- Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b0122…☆14Updated 5 years ago
- ☆13Updated 4 years ago
- ChEMBL Database used to create Lipinski Descriptors (ADME Pharmokinetic Profile) to use in a Random Forest Regression Model☆14Updated 5 years ago
- ☆10Updated 6 years ago
- Notebooks and files from the paper De novo Design and Bioactivity Prediction of SARS-CoV-2 Main Protease Inhibitors using Recurrent Neura…☆14Updated 2 years ago
- Official repository for multitask deep learning models.☆20Updated 4 years ago
- Prediction of compound synthesis accessibility bashed on reaction knowledge graph☆18Updated 3 years ago
- MD DaVis: A python package to analyze molecular dynamics trajectories of proteins☆16Updated 9 months ago
- Supporting code for the paper «Leveraging molecular structure and bioactivity with chemical language models for drug design»☆11Updated 3 years ago
- De Novo Drug Design by Iterative Multi-Objective Deep Reinforcement Learning with graph-based Molecular Quality Assessment☆14Updated 2 years ago
- ☆12Updated 7 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆16Updated 4 years ago
- Paper for release☆11Updated 4 years ago
- OpenSMOG is a Python library for performing molecular dynamics simulations using Structure-Based Models. OpenSMOG uses OpenMM.☆12Updated last month
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 5 years ago
- Blood–Brain Barrier Penetration Prediction Enhanced by Uncertainty Estimation☆11Updated 3 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- A web based application predicts water solubility of any given chemical compound known or unknown☆13Updated 4 years ago
- SAnDReS (Statistical Analysis of Docking Results and Scoring functions) is a free and open-source computational environment for the devel…☆21Updated last week
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- ☆17Updated 2 years ago
- ☆13Updated 11 months ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆18Updated 3 years ago
- Workshops on Computational Biology organized by our lab☆10Updated last year