cresset_​examples

Align molecules using Forge Align 

Align a set of molecules to one or more reference compounds inside a protein

Calculate Novelty for molecules against an Activity Atlas model using Forge Score 

Calculate Novelty for molecules against an Activity Atlas model

Calculate predicted activities for molecules against a 3D QSAR model using Forge Score 

Calculate predicted activities for molecules against a 3D QSAR model

Calculate predicted activity for molecules against kNN model using Forge Score 

Calculate predicted activity for molecules against a kNN model

Clustering in 3D using Activity Miner 

Clustering in 3D using Activity Miner

Create a Field QSAR model using Forge Build 

Create a Field QSAR model

Create a k Nearest Neighbor (kNN) model using Forge Build 

Input data - All molecules need to be pre-aligned if you are using Cresset field/shape similarity. The Forge Align node can be used to align the molecules.

Create a Machine Learning classification model and calculate predicted activity 

Create a Machine Learning classification model

Create a Machine Learning regression model and calculate predicted activity 

Create a Machine Learning regression model

Create a Pharmacophore using FieldTemplater