Feb 16 2024 Feedback.
Contents
 
Introduction
Help Videos
Reference Guide
Getting Started
Protein Structure
Molecular Graphics
Slides & ActiveICM
Sequences & Alignments
Protein Modeling
Cheminformatics
Learn and Predict
Docking
Virtual Screening
Molecular Dynamics
MolScreen
 Load Models and Run
 Results Table
 Model Types
 Custom Model Panel
 Make Classification Model
 Make APF/SAR Model
 Predict Metabolic Oxidation
3D Ligand Editor
Tables and Plots
Local Databases
ICM-Scarab
KNIME
Tutorials
FAQs
 
Index
PrevICM User's Guide
15.2 Results Table
Next

The results table will contain the columns from the chemical table that you screened plus the following results columns: Depending on your selection you might have two tables Model Pairwise and Target Pairwise

  • mol - your query chemical
  • target - the target model you screened against
  • pPValue - kcc/hybrid4D+2D models only: -Log(probability) relative to approved drug decoys capped at 5: 1: Top 10 percent 2: Top 1 percent 3: Top 0.1 percent
  • MolpKd - kcc/hybrid4D+2D models only: Prediction of pKd, pKi, pIC50, pEC50, etc >6. indicates submicromolar value, >9. indicates nanomolar, ND indicates disimilarity to known binders
  • MolpKd Error - kcc/hybrid4D+2D models only: Estimated total uncertainty/error for pKd prediction, including experimental error of ~1. pKd unit
  • MolClass - kcc/hybrid4D+2D models only: Classification Score: for kcc models: nProbability of being a positive, assume 0.5% hitrate for others: 1. Median value of actives 2.Median value of inactives
  • TANIsim - kcc models only: Tanimoto distance from model nearest compound
  • modelnearestCpd - kcc models only: nearest compound to the query in the model
  • MolZScore - apf models only: Z-Score 3. indicates 3 standard deviation above approved drugs decoy
  • predictType - model type
  • modelAUC - Area Under Curve (AUC) for model
  • modelpKdAUC - kcc models only: AUC for pKd model
  • modelRMSE - kcc models only: RMSE for model
  • modelQ2 - kcc models only: Q2 for model
  • MolDockScore hybrid docking only - ICM docking score, Score < -32. are in general significant, but may vary from structure to structure.

Fold Columns to Original Table

In the Tools panel of the table there is a convenient way of packaging your results into your original query table.


Prev
Run MolScreen
Home
Up
Next
Model Types

Copyright© 1989-2020, Molsoft,LLC - All Rights Reserved.
This document contains proprietary and confidential information of Molsoft, LLC.
The content of this document may not be disclosed to third parties, copied or duplicated in any form,
in whole or in part, without the prior written permission from Molsoft, LLC.