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
- ☆61Updated 6 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆118Updated 2 years ago
- Deep learning-based drug-target interaction prediction / Deep belief net (DBN) based on Theano☆49Updated 6 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆39Updated 7 years ago
- A simple web GUI for DeepChem☆62Updated 2 years ago
- ☆65Updated 7 years ago
- DrugGPT: A GPT-based Strategy for Designing Potential Ligands Targeting Specific Proteins☆120Updated 9 months ago
- The Databases for Drug Discovery (DDD)☆145Updated 7 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆28Updated 8 years ago
- Reinforcement Learning based bioretrosynthesis tool☆52Updated 8 months ago
- An up-to-date list of papers and code relating to progress in the burgeoning field of AI-Drug Discovery☆43Updated last month
- DLSCORE: A deep learning based scoring function for predicting protein-ligand binding affinity☆48Updated 2 years ago
- ☆145Updated 4 years ago
- Template-free prediction of organic reaction outcomes☆160Updated 6 years ago
- ☆53Updated 8 years ago
- MolMapNet: An Efficient ConvNet with Knowledge-based Molecular Represenations for Molecular Deep Learning☆143Updated last month
- DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images☆114Updated last year
- MoleculeNet benchmark dataset & MolMapNet dataset☆64Updated 3 years ago
- Molecular De Novo design using Recurrent Neural Networks and Reinforcement Learning☆333Updated 4 years ago
- Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"☆70Updated 4 years ago
- Tutorials to learn how to work with the RDKit☆302Updated 2 years ago
- Generation and Classification of Drug Like molecule usings Neural Networks☆66Updated 6 years ago
- Interpreting graph convolutional filters of target prediction network☆48Updated 6 years ago
- A collection of resources useful for leveraging big data and AI for drug discovery. It mainly serves as an orientation for new lab folks.…☆199Updated 2 years ago
- Molecular Generation for Desired Transcriptome Changes with Adversarial Autoencoders☆53Updated 5 years ago
- Proof of the concept implementation of smiles2vec paper☆33Updated 6 years ago
- machine learning, molecular descriptor☆119Updated 2 years ago
- Modeling and prediction of drug toxicity from chemical structure☆24Updated 4 years ago
- A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at Astr…☆189Updated last week