Nov 22 2021 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
MolScreen
 Load Models and Run
  Load Models
  Index Models
  Run MolScreen
 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
14.1 Load Models and Run MolScreen
Next

[ Load Models | Index Models | Run MolScreen ]

For a full panel of models a MolScreen license is needed. A small subset of models are provided free of charge Click here to see the available models and model types.

14.1.1 Load the MolScreen Models


To load the models:

  • Select Chemistry/MolScreen Model/Load Indivifual Pre-defined Model Panel.
  • Select the directory containing your models. By default they will be in the .icm/models directory but you can find the directory location by going to File/Preferences and checking the directories tab and look for Tools.models Directory.
  • Select AllTarget to load all models or use the drop down button to select a subset of models.
  • This will load a table listing the available models - each model is prefixed by the model type. Each model is in a row in the table - to view the performance of a model select the model by selecting the row number and then choose Check Model Performance in the Tools panel of the table.

14.1.2 Index Models


This option is only needed if you have built custom models that you want to include into MolScreen of if the ICM version or model directory has been updated.

  • Select Chemistry/MolScreen Model/Index All Model Types.

14.1.3 Run MolScreen


To Run MolScreen

  • Read in a chemical table (sdf file) you want to screen.
  • Select one or more models in the model panel table. You can select them by clicking on the row number - the row should then be highlighted. Range of models can be selected by clicking and holding the shift key - non-contiguous selections can be made by clicking and holding the CTRL key.
  • If you want to use MolSoft's built in pKa model check the box labeled Auto pKa Charge.
  • If you want to display only the results with active hits check the box labeled Remove Inactives.
  • If you have a small set of chemicals and number of models you can run the screen by clicking on Run MolScreen in Session. If you have larger sets you should choose the option Background Job and enter the number of processors you want to use. The jobs can also be sent to a cluster - to do this check option Cluster Job and enter how you want to split the job and the server details.


Prev
MolScreen
Home
Up
Next
Results Table

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.