Recent application of graph neural network in drug discovery
☆14Mar 19, 2020Updated 6 years ago
Alternatives and similar repositories for Literature
Users that are interested in Literature are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Test data for paper “αExtractor: a web server for automatic extraction of chemical structure from literature”☆20Dec 26, 2023Updated 2 years ago
- Synthetic Accessibility via Fragment Assembly Generation☆25Jul 3, 2026Updated 4 months ago
- Interface-aware molecular generative framework for protein-protein interaction modulators☆21Dec 22, 2024Updated last year
- ☆10Oct 24, 2024Updated 2 years ago
- ☆35Apr 23, 2026Updated 6 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Python package for virtual screening of generated molecules using autodock-vina and tensorflow☆14Mar 22, 2021Updated 5 years ago
- TIP: Tri-graph Interaction Propagation model for Polypharmacy Side Effect Prediction (GRL@NeurIPS, 2019)☆25Dec 2, 2022Updated 3 years ago
- A library for transforming chemical reactions into superimposed reaction (sr) SMILES representations for sequence-based ML tasks.☆14Apr 10, 2026Updated 6 months ago
- ☆10Jan 12, 2022Updated 4 years ago
- Python xml.sax☆10Mar 19, 2019Updated 7 years ago
- ☆17Feb 8, 2024Updated 2 years ago
- CATH: high-throughput protein structure/function annotations☆12Dec 17, 2019Updated 6 years ago
- ☆30Sep 13, 2024Updated 2 years ago
- ☆26Dec 5, 2022Updated 3 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Realizing DTINet with python☆27May 11, 2018Updated 8 years ago
- An end-to-end heterogeneous graph representation learning-based framework for drug-target interaction prediction☆31Jul 5, 2022Updated 4 years ago
- ☆11Jan 26, 2026Updated 9 months ago
- ☆10Aug 14, 2020Updated 6 years ago
- Apo2Mol: 3D Molecule Generation via Dynamic Pocket-Aware Diffusion Models☆47Jul 20, 2026Updated 3 months ago
- Keras implementation of graph convolutional networks for sequence labelling☆12Sep 21, 2018Updated 8 years ago
- paper link: https://jcheminf.biomedcentral.com/articles/10.1186/s13321-022-00643-2☆22Sep 27, 2022Updated 4 years ago
- ☆11Jan 20, 2020Updated 6 years ago
- Algorithms for prediction of drug-target interactions via computational (chemogenomic) methods☆48Apr 26, 2019Updated 7 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- my own studied materials and scripts☆66Jan 20, 2026Updated 9 months ago
- [WWW'21] Multiplex Bipartite Network Embedding using Dual Hypergraph Convolutional Networks☆46Oct 11, 2021Updated 5 years ago
- Drug-Likeness☆16Dec 11, 2022Updated 3 years ago
- ☆11May 24, 2020Updated 6 years ago
- This repository contains a naive implementation of Davies Bouldin Index used to find the optimum number of clusters in K-Means clustering…☆13Jun 5, 2020Updated 6 years ago
- ☆11Aug 30, 2021Updated 5 years ago
- EXPRORER: Rational cosolvents set construction method for cosolvent molecular dynamics (CMD) with large-scale computation☆11Jul 28, 2022Updated 4 years ago
- Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties☆41Aug 14, 2026Updated 2 months ago
- Software tools for fragment-based drug discovery (FBDD)☆27Apr 6, 2020Updated 6 years ago
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Img2SMILES generator☆27Aug 29, 2021Updated 5 years ago
- Autoregressive fragment-based diffusion for target-aware ligand design☆37May 23, 2024Updated 2 years ago
- ☆14Dec 10, 2024Updated last year
- A Large-scale and Heterogeneous Biological Network Model for Interaction Prediction with Graph Convolution☆11Dec 12, 2024Updated last year
- A script for analysing well tempered metadynamics☆11Apr 8, 2021Updated 5 years ago
- Gromacs molecular dynamics simulation analysis scripts☆10Apr 5, 2022Updated 4 years ago
- DynamicGT: a dynamic-aware geometric transformer model to predict protein binding interfaces in flexible and disordered regions☆17Jun 18, 2026Updated 4 months ago