benstaf / deepchemLinks
Deep-learning models for Drug Discovery and Quantum Chemistry
☆16Updated 8 years ago
Alternatives and similar repositories for deepchem
Users that are interested in deepchem are comparing it to the libraries listed below
Sorting:
- Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.☆115Updated 2 years ago
- Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano☆49Updated 6 years ago
- ☆61Updated 6 years ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆141Updated 4 months ago
- MoleculeNet benchmark dataset & MolMapNet dataset☆63Updated 3 years ago
- An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery☆43Updated 6 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆27Updated 8 years ago
- Template-free prediction of organic reaction outcomes☆157Updated 5 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆117Updated 2 years ago
- This repository has been integrated in https://github.com/DeepRank/deeprank2☆145Updated last year
- 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
- Protein-compound affinity prediction through unified RNN-CNN☆149Updated last year
- Recurrent Geometric Network in Pytorch☆28Updated 4 years ago
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- machine learning, molecular descriptor☆118Updated 2 years ago
- Moleculenet.ai Datasets And Splits☆103Updated 4 years ago
- ☆51Updated 4 years ago
- Molecular vectorization and batch generation☆50Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆188Updated 2 years ago
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆114Updated last year
- Long short-term memory recurrent neural networks for learning peptide and protein sequences to later design new, similar examples.☆77Updated 2 years ago
- DeepConv-DTI: Prediction of drug-target interactions via deep learning with convolution on protein sequences☆78Updated 3 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- The Databases for Drug Discovery (DDD)☆143Updated 6 years ago
- DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins☆118Updated 7 months ago
- Proof of the concept implementation of smiles2vec paper☆33Updated 6 years ago
- Mol2vec - an unsupervised machine learning approach to learn vector representations of molecular substructures☆277Updated 3 years ago
- ☆141Updated 4 years ago
- VirtualFlow for Virtual Screening☆175Updated 2 weeks ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Updated 5 years ago