☆61Mar 24, 2019Updated 7 years ago
Alternatives and similar repositories for graph_level_drug_discovery
Users that are interested in graph_level_drug_discovery are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆59Jun 29, 2023Updated 2 years ago
- Automatic prototype based drug generation☆13Feb 13, 2018Updated 8 years ago
- OTGNN code☆56Jun 5, 2020Updated 5 years ago
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆503Jan 23, 2018Updated 8 years ago
- Tensorflow implementation of MolGAN: An implicit generative model for small molecular graphs☆292Oct 25, 2023Updated 2 years ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆40Feb 7, 2018Updated 8 years ago
- The code of a graph neural network (GNN) for molecules, which is based on learning representations of r-radius subgraphs (i.e., fingerpri…☆339Nov 28, 2020Updated 5 years ago
- SIEVE-Score: interaction energy-based virtual screening method based on random forest.☆14Sep 15, 2023Updated 2 years ago
- Learn how to construct graphs given representative examples☆14Jul 6, 2021Updated 4 years ago
- Novel molecules from a reference shape!☆82Jan 30, 2024Updated 2 years ago
- Proof of the concept implementation of smiles2vec paper☆32Apr 17, 2019Updated 6 years ago
- Protein Interface Prediction using Graph Convolutional Networks☆93Oct 2, 2020Updated 5 years ago
- Learning retrosynthetic pathway design using simulated experience☆20May 19, 2019Updated 6 years ago
- Multi-View Spectral Graph Convolution with Consistent Edge Attention for Molecular Modeling☆203Oct 1, 2021Updated 4 years ago
- NordVPN Threat Protection Pro™ • AdTake your cybersecurity to the next level. Block phishing, malware, trackers, and ads. Lightweight app that works with all browsers.
- ☆49Sep 12, 2017Updated 8 years ago
- Machine learning tutorial for biologists, designed for Oz Single Cells 2019☆15Jul 21, 2019Updated 6 years ago
- ☆16Jan 1, 2020Updated 6 years ago
- deep learning toolkit (written on top of tensorflow) to streamline computational biology analysis☆22Feb 10, 2023Updated 3 years ago
- ☆11Jan 5, 2022Updated 4 years ago
- deep multi-instance learning for rna protein binding prediction☆10May 21, 2017Updated 8 years ago
- Python package for handling ModelCIF mmCIF and BinaryCIF files☆13Feb 12, 2026Updated last month
- Code associated with "Biophysical prediction of protein-peptide interactions and signaling networks using machine learning."☆72Apr 26, 2024Updated last year
- Retrosynthesis planner☆62Jan 14, 2021Updated 5 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Deep-learning models for Drug Discovery and Quantum Chemistry☆16Aug 11, 2017Updated 8 years ago
- ☆15Jun 22, 2020Updated 5 years ago
- Code for "Multi-Objective De Novo Drug Design with Conditional Graph Generative Model" (https://arxiv.org/abs/1801.07299)☆138Dec 7, 2018Updated 7 years ago
- Junction Tree Variational Autoencoder for Molecular Graph Generation (ICML 2018)☆551Dec 1, 2022Updated 3 years ago
- SMILES enumeration for QSAR modelling using LSTM recurrent neural networks☆249Apr 26, 2022Updated 3 years ago
- Literature of deep learning for graphs in Chemistry and Biology☆203Dec 10, 2020Updated 5 years ago
- Deep generative models of 3D grids for structure-based drug discovery☆237Mar 10, 2023Updated 3 years ago
- Template-free prediction of organic reaction outcomes☆160Oct 10, 2019Updated 6 years ago
- DeeplyTough: Learning Structural Comparison of Protein Binding Sites☆167Apr 7, 2023Updated 2 years ago
- Bare Metal GPUs on DigitalOcean Gradient AI • AdPurpose-built for serious AI teams training foundational models, running large-scale inference, and pushing the boundaries of what's possible.
- Generative Tensorial Reinforcement Learning (GENTRL) model☆637Jul 25, 2024Updated last year
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆44Jun 18, 2019Updated 6 years ago
- Three-dimensional force fields fingerprints☆27Jan 11, 2022Updated 4 years ago
- Python 3 implementation of Jinbo Xu's paper "Distance-based protein folding powered by deep learning", PNAS August 20, 2019 116 (34)☆20Aug 2, 2022Updated 3 years ago
- Predicting PROTAC protein degradation activity via machine learning.☆16Sep 17, 2025Updated 6 months ago
- Python package for matrix storage and operations on hetnets☆14Mar 30, 2023Updated 3 years ago
- Three-Dimensionally Embedded Graph Convolutional Network (3DGCN) for Molecule Interpretation☆54Apr 22, 2019Updated 6 years ago