frequencykg / BBB_calculatorLinks
Implements the blood brain barrier score described in: J. Med. Chem. 2019, 62, 21, 9824-9836 (https://doi.org/10.1021/acs.jmedchem.9b01220)
☆14Updated 4 years ago
Alternatives and similar repositories for BBB_calculator
Users that are interested in BBB_calculator are comparing it to the libraries listed below
Sorting:
- Predict drug response with graph convolutional network.☆9Updated 4 years ago
- This repository provides an implementation of the DTi2Vec tool, to identify Drug-Target interaction using network embedding and ensemble …☆12Updated 3 years ago
- Pytorch implementation of Pocket2Drug: a generative deep learning model to predict binding drugs for ligand-binding sites.☆22Updated 3 years ago
- ☆13Updated 5 years ago
- a protein descriptor for site prediction☆16Updated 5 years ago
- Bias-controlled 3D generative framework for structure-based ligand design☆17Updated 2 years ago
- KDS software for Kinase Drug Selectivity☆11Updated last year
- Paper for release☆11Updated 3 years ago
- Prediction of Protein-Small molecule binding affinities☆17Updated 7 months ago
- Protein-Ligand Interaction Fingerprints☆20Updated 4 years ago
- PCA and normal mode analysis of proteins☆17Updated last year
- ☆13Updated 3 years ago
- A program analyzing 3D protein structures from PDB to generate 2D binding motifs☆15Updated 3 years ago
- Open Drug Discovery Toolkit (ODDT) Notebooks 101☆19Updated 6 years ago
- Generate Dose-Response Curves in Python☆9Updated 4 months 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
- Improved Scaffold Hopping in Ligand-based Virtual Screening Using Neural Representation Learning☆21Updated 4 years ago
- Optimizing blood-brain barrier permeation through Deep Reinforcement Learning for de novo drug design☆13Updated 4 years ago
- ☆14Updated 2 years ago
- HamidHadipour / Deep-clustering-of-small-molecules-at-large-scale-via-variational-autoencoder-embedding-and-K-means☆16Updated last year
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆14Updated 4 years ago
- ☆11Updated last year
- ☆16Updated 2 years ago
- MEGADOCK on Google Colaboratory☆17Updated last year
- SE(3)-equivariant point cloud networks for virtual screening☆20Updated 2 years ago
- ☆11Updated last year
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Houses deployable code for the SCORCH scoring function and docking pipeline from the related publication: https://doi.org/10.1016/j.jare.…☆17Updated 2 years ago
- Official code for the publication "HyFactor: Hydrogen-count labelled graph-based defactorization Autoencoder".☆18Updated 2 years ago
- Graph Neural Networks for Drug Efficacy Prediction☆11Updated 2 years ago