34 results
- Go to itemThis workflow demonstrates model building for a bioactivity data set with several machine learning methods and binary fingerprint…7
- Go to itemThis workflow demonstrates how to to matched molecular pair analysis in KNIME and proposes a way how to deal with biological assa…1
- Go to itemThis workflow demonstrates the use of the Molecule Type Cast node to convert a string to the SMILES data format. In a second step…1
- Go to itemThis short workflow demonstrates how to generate chemical fingerpints using different methods. It uses nodes from the RDKit and t…1
- Go to itemThis workflow snippet demonstrates how to query PDB using the PDB nodes from the Vernalis extension and to visualized the results…1
- Go to itemThis workflow snippet shows how to standardize chemical structures in SMILES format using the open-source RDKit nodes. The steps …1
- Go to itemThis workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…1
- Go to itemThis workflow demonstrates the one and two component reaction nodes from the RDKit community extension. This worklfow demonstrate…1
- Go to itemThis workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…1
- Go to itemThis workflow snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…1
- Go to itemThis workflow demonstrates how to align molecules according to a substructure, so they are all shown in the same orientation (in …1
- Go to itemThis workflow snippet demonstrates how to train a bioactivity model using chemical structures. From the chemical structure we gen…0
- Go to itemThis workflow demonstrates the use of the molecular sketcher component, which can be used to draw chemical structures. The compon…0
- Go to itemThis workfow uses a multitask neural network built using PyTorch and saved to the ONNX format to generate predictions. The networ…0
- Go to itemThis workflow demonstrates a matched molecular pairs (MMP) analysis and the respective preprocessing of the molecules. The data h…0
- Go to itemThis workflow retrieves the latest version of the HELM monomer library via the REST API for lib.monomer.org (as a JSON), and exem…0
- Go to itemThis workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the c…0
- Go to itemThis workflow snippet demonstrates how to use a trained bioactivity model to predict the bioactivity of new molecules. The model …0
- Go to itemThis workflow demonstrates how to do update an existing database table with new entries (while not overwriting existing ones Insp…0
- Go to itemAn application that allows medicinal chemists, pharmacologists, biologists, toxicologists to interactively explore experimental d…0