akensert / GCN-retention-time-predictionsLinks
Implementation of graph convolutional networks to predict chromatographic retention times.
☆15Updated 3 years ago
Alternatives and similar repositories for GCN-retention-time-predictions
Users that are interested in GCN-retention-time-predictions are comparing it to the libraries listed below
Sorting:
- ☆11Updated 3 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Synthetic Accessible Prediction of Organic Compounds based on Graph Attention Mechanism☆22Updated last year
- ☆46Updated 2 years ago
- Comparison of active site and full kinase sequences for drug-target affinity prediction and molecular generation. Full paper: https://pub…☆36Updated 2 years ago
- ☆32Updated 7 months ago
- Graphormer-IR is an extension of the Graphormer framework, specifically to perform predictions of infrared spectra using only chemical st…☆11Updated 2 months ago
- An Integrative Drug Repurposing Pipeline using KNIME and Programmatic Data Access: A case study on COVID-19 Data☆15Updated 4 years ago
- The repository contains the data and the codes for the manuscript "Relational graph convolutional networks for predicting blood-brain bar…☆15Updated 2 months ago
- ☆27Updated last year
- An efficient curriculum learning-based strategy for molecular graph learning☆17Updated last year
- A repository of compound-target annotations in support of Systematic Chemogenetic Library Assembly☆17Updated 5 years ago
- ☆24Updated 2 years ago
- allows MAGMa metabolite identification with dynamic parameter selection☆9Updated 6 years ago
- Encoding MS/MS spectra using formula transformers for inferring molecular properties☆63Updated last year
- My (small) research project in solubility of drug-like molecules☆18Updated 4 years ago
- A Python implementation for training a neural network for predicting drug-protein interactions using Keras and Tensorflow☆18Updated 7 years ago
- Model to predict kinase-ligand pKi values.☆12Updated 2 years ago
- Official github for "Drug-likeness scoring based on unsupervised learning" (Chemical Science)☆19Updated 3 months ago
- ☆27Updated 4 years ago
- [Bioinformatics] 3DMolMS: prediction of tandem mass spectra from 3D molecular conformations☆22Updated 2 months ago
- ☆26Updated last year
- ☆20Updated last year
- Efficiently predicting high resolution mass spectra with graph neural networks☆27Updated 2 years ago
- Methods of druglikeness prediction☆16Updated 2 years ago
- The dataset, code, and software for the paper 'Retention Time Prediction for Chromatographic Enantioseparation by Quantile Geometry-enhan…☆17Updated 2 years ago
- MassSpecGym: A benchmark for the discovery and identification of molecules (NeurIPS 2024 Spotlight)☆87Updated 3 months ago
- Predicting MS1 precursor chemical formula from MS/MS data☆20Updated last year
- ☆45Updated 3 years ago
- ☆23Updated 2 years ago