xnuohz / awesome-drug-discoveryLinks
A collection of drug discovery, classification and representation learning papers with deep learning.
☆42Updated 3 years ago
Alternatives and similar repositories for awesome-drug-discovery
Users that are interested in awesome-drug-discovery are comparing it to the libraries listed below
Sorting:
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- Fine-tuning of ChemBERTA LLMs to predict molecules' HIV inhibition replication.☆31Updated last year
- An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery☆43Updated 5 years ago
- Code for paper "TrimNet: learning molecular representation from triplet messages for biomedicine "☆53Updated 2 years ago
- AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules☆35Updated 3 years ago
- Awesome De novo drugs design papers☆89Updated last year
- ☆67Updated 3 years ago
- SELFormer: Molecular Representation Learning via SELFIES Language Models☆94Updated 8 months ago
- ☆46Updated 2 years ago
- This is the repository containing the source code for my Master's thesis research, about predicting drug-target interaction using deep le…☆43Updated 6 years ago
- This repository provides an implementation of the DTiGEMSplus tool, a network-based method for computational Drug-Target Interaction pred…☆27Updated 3 years ago
- generative model for drug discovery☆63Updated 3 weeks ago
- Introduction to Applied Mathematics and Informatics in Drug Discovery (AMIDD)☆32Updated 7 months ago
- Chemical representation learning paper in Digital Discovery☆60Updated last year
- Python for chemoinformatics☆51Updated 6 years ago
- Materials for KDD2023 tutorial: Knowledge-augmented Graph Machine Learning for Drug Discovery: from Precision to Interpretability☆23Updated 2 years ago
- Multi-Channel Deep Chemogenomic Modeling of Receptor-Ligand Binding Affinity Prediction for Drug Discovery☆28Updated 4 years ago
- Biosynthesis Navigator for Natural Products☆49Updated 3 years ago
- A Molecular Benchmark for Disease and Target Based Machine Learning☆25Updated 3 years ago
- ☆97Updated 5 years ago
- a novel DTA predition method using graph neural network☆74Updated 2 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- maxsmi: a guide to SMILES augmentation. Find the optimal SMILES augmentation for accurate molecular prediction.☆33Updated last year
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 4 years ago
- AlphaDrug: Protein Target Specific De Novo Molecular Generation☆40Updated 2 years ago
- Molecular vectorization and batch generation☆50Updated 4 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
- Awesome list of the data and AI/ML related projects with direct Life Science Companies participation☆34Updated 10 months ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆141Updated 3 months ago
- ☆21Updated 3 years ago