Similarity Ensemble Approach with deep learning substance fingerprints
☆62Aug 10, 2016Updated 9 years ago
Alternatives and similar repositories for DeepSEA
Users that are interested in DeepSEA are comparing it to the libraries listed below
Sorting:
- Convolutional nets which can take molecular graphs of arbitrary size as input.☆502Jan 23, 2018Updated 8 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆35Sep 23, 2016Updated 9 years ago
- Large-scale comparison of machine learning methods for drug target prediction on ChEMBL☆35Sep 7, 2020Updated 5 years ago
- Keras implementation of Neural Graph Fingerprints as proposed by Duvenaud et al., 2015☆46Jan 25, 2019Updated 7 years ago
- Command line tool to generate Kripo fingerprints from Protein Data Bank files.☆17Dec 26, 2022Updated 3 years ago
- ☆16Apr 10, 2019Updated 6 years ago
- ☆31Jun 29, 2018Updated 7 years ago
- ☆49Sep 12, 2017Updated 8 years ago
- Prediction IncluDinG INactives (**OLD VERSION**) NEW VERSION: https://github.com/lhm30/PIDGINv2)☆13Jun 15, 2017Updated 8 years ago
- Inner- and Outer Recursive Neural Networks for Chemoinformatics☆32Jun 27, 2021Updated 4 years ago
- Code available for the quantitative pharmacophores☆12Sep 7, 2022Updated 3 years ago
- fragbuilder is a tool to create, setup and analyze QM calculations on peptides.☆15Oct 31, 2014Updated 11 years ago
- Protein preparation for MD, made faster and easier !☆15Dec 18, 2023Updated 2 years ago
- A project to enable optimization of molecules by transforming them to and from a continuous representation.☆155Mar 17, 2017Updated 8 years ago
- Molecular MHFP fingerprints for cheminformatics applications☆97Feb 16, 2023Updated 3 years ago
- Deep convolutional neural networks for protein contact map prediction☆23Aug 5, 2019Updated 6 years ago
- Matrix factorization and deep learning for molecular property prediction☆13Apr 4, 2019Updated 6 years ago
- Repo hosting the MetFrag website☆10Jan 24, 2025Updated last year
- Perception and labelling of stereogenic centres in chemical structures☆19Jan 30, 2024Updated 2 years ago
- ☆12Dec 10, 2020Updated 5 years ago
- open toolbox for structural comparison☆13Dec 13, 2018Updated 7 years ago
- Protein function prediction using a variational autoencoder☆93Mar 7, 2018Updated 7 years ago
- Keras-based implementation of neural fingerprints, operating on molecular graphs of arbitrary size☆24Oct 8, 2016Updated 9 years ago
- Supporting Information of Publications☆14Mar 24, 2019Updated 6 years ago
- Peptide Virtual Screening Pipeline☆12Jul 3, 2019Updated 6 years ago
- Derivation of structural alerts from bioactivity data sets☆32Mar 6, 2016Updated 9 years ago
- Mixed DNN Architectures for Predicting Properties using Multiple Molecular Representations☆25Nov 21, 2019Updated 6 years ago
- software used in paper "Antibody interface prediction with 3D Zernike descriptors and SVM"☆13Mar 28, 2021Updated 4 years ago
- ☆14Jul 5, 2022Updated 3 years ago
- Python API for Pharmer☆12Jun 14, 2019Updated 6 years ago
- ☆13Jul 11, 2017Updated 8 years ago
- RDKit code for the JCIM article☆17Aug 17, 2013Updated 12 years ago
- 3D molecular fingerprints☆140Feb 4, 2025Updated last year
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆27Mar 3, 2023Updated 3 years ago
- Predicting mechanism of action of novelcompounds using compound structure andtranscriptomic signature co-embedding☆14Oct 17, 2023Updated 2 years ago
- LIGSIFT: An open-source tool for ligand structural alignment and virtual screening☆15Mar 4, 2018Updated 7 years ago
- ☆113Apr 14, 2018Updated 7 years ago
- ☆27Oct 30, 2023Updated 2 years ago
- A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13☆30Jul 4, 2019Updated 6 years ago