llSourcell / DeepFolding
Protein contacts prediction using deep learning models
☆40Updated 5 years ago
Related projects: ⓘ
- Generation and Classification of Drug Like molecule usings Neural Networks☆65Updated 5 years ago
- Molecular AutoEncoder in PyTorch☆86Updated 4 years ago
- A simple web GUI for DeepChem☆59Updated 9 months ago
- https://moalquraishi.wordpress.com/2018/12/09/alphafold-casp13-what-just-happened/☆50Updated 5 years ago
- An experimental repo for experimenting with PyTorch models☆34Updated last year
- A sorted list of ML (mostly deep learning) papers relating to chemistry, biology, and drug discovery.☆12Updated 7 years ago
- Implementation of the paper - Generative Recurrent Networks for De Novo Drug Design.☆116Updated last year
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Updated 7 years ago
- Code for the paper: ChemGAN challenge for drug discovery: can AI reproduce natural chemical diversity? arXiv preprint arXiv:1708.08227.☆112Updated last year
- Conda build recipe for the rdkit☆50Updated 2 years ago
- DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials☆23Updated 6 years ago
- Molecular dynamics trajectory analysis in Tensorflow☆36Updated 7 years ago
- A novel approach to pose selection in protein-ligand docking based on graph theory.☆19Updated 7 years ago
- ☆65Updated 5 years ago
- ☆11Updated 5 years ago
- screenlamp is a Python toolkit for hypothesis-driven virtual screening☆22Updated 6 years ago
- Deep-learning models for Drug Discovery and Quantum Chemistry☆26Updated 7 years ago
- ProFET: Protein Feature Engineering Toolkit for Machine Learning☆56Updated 9 years ago
- Chemical Property Prediction with Graph Convolutional Networks☆60Updated 4 years ago
- Similarity Ensemble Approach with deep learning substance fingerprints☆61Updated 8 years ago
- Novel molecules generation with LSTM☆17Updated 4 years ago
- ☆51Updated 6 years ago
- Official Implementation for "Seq2seq Fingerprint: An Unsupervised Deep Molecular Embedding for Drug Discovery".☆40Updated 6 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Updated 5 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆153Updated 7 years ago
- ☆30Updated 6 years ago
- Molecular-GAT☆21Updated 6 years ago
- Modeling and Bayesian analysis of fluorescence and absorbance assays.☆18Updated 3 years ago
- Interpreting graph convolutional filters of target prediction network☆47Updated 5 years ago
- Data visualizations for biomolecular dynamics☆17Updated 5 years ago