batmanlab / drugEmbeddingLinks
Hierarchical Embedding for Drugs
☆16Updated last year
Alternatives and similar repositories for drugEmbedding
Users that are interested in drugEmbedding are comparing it to the libraries listed below
Sorting:
- ☆12Updated 4 years ago
- ☆31Updated 6 years ago
- Bayesian Active Learning for Optimization and Uncertainty Quantification with Applications to Protein Docking☆13Updated 4 years ago
- MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)☆16Updated 4 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 4 years ago
- A Python package for drug discovery by analyzing causal paths on multiscale networks☆27Updated last year
- a protein descriptor for site prediction☆16Updated 6 years ago
- a deep learning framework for essential protein prediction☆13Updated 2 years ago
- Code and analyses related to the ExaLearn drug design efforts☆11Updated 4 years ago
- Source codes for 'A baseline for reliable molecular prediction models via Bayesian learning'☆29Updated 4 years ago
- ☆13Updated 5 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Updated 2 years ago
- Pytorch implementation of BionoiNet, which is a deep learning-based software to classify ligand-binding sites.☆20Updated 4 years ago
- DeepGS: Deep Representation Learning of Graphs and Sequences for Drug-Target Binding Affinity Prediction (ECAI 2020)☆26Updated 4 years ago
- ☆31Updated 7 years ago
- Compressed Graph Representation for Scalable Molecular Graph Generation☆11Updated 4 years ago
- Shows some of the ways molecule generation and optimization can go wrong☆17Updated 2 years ago
- GeneDisco is a benchmark suite for evaluating active learning algorithms for experimental design in drug discovery.☆40Updated 2 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Updated 6 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Template with code & dataset for the "Structural basis for solubility in protein expression systems" challenge at the Copenhagen Bioinfor…☆22Updated 4 years ago
- ☆12Updated 3 years ago
- Drug-Target Interaction Prediction Using Convolutional Neural Networks By Images of Compounds☆10Updated 5 years ago
- Methods of druglikeness prediction☆16Updated 2 years ago
- ☆10Updated 4 years ago
- SPVec: A Word2vec-inspired feature representation method for Drug-Target Interaction Prediction☆19Updated 5 years ago
- Spatiotemporal identification of druggable binding sites using deep learning☆22Updated 4 years ago
- LigTMap currently supports prediction for 17 protein target classes that include 6000+ protein targets.☆16Updated 4 years ago
- An experimental package for deep learning for molecular docking☆20Updated 5 years ago
- Drug Discovery under Covariate Shift with Domain-Informed Prior Distributions over Functions☆24Updated 2 years ago