Week: 19 April - 25 April | In Silico Drug Discovery (2020/2021)[SEM2]

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Section outline

This week we will look more closely at the practicalities of performing a structure-based virtual screen, and the use of QSAR model building to guide the selection and design of lead compounds.
- Select activity These articles describe studies that attempted to ...
  
  These articles describe studies that attempted to discern which types of virtual screening tools are most effective.
- Select activity Comparison of Structure- and Ligand-Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors
  
  Comparison of Structure- and Ligand-Based Virtual Screening Protocols Considering Hit List Complementarity and Enrichment Factors File
- Select activity Comparative Assessment of Scoring Functions on a Diverse Test Set
  
  Comparative Assessment of Scoring Functions on a Diverse Test Set File
- Select activity This tutorial explains how to perform a docking-ba...
  
  This tutorial explains how to perform a docking-based virtual screen on the command line using Vina and Autodock.
- Select activity Perform a structure-based virtual screen on the command line
  
  Perform a structure-based virtual screen on the command line Page
- Select activity These tutorials demonstrate the main QSAR-building...
  
  These tutorials demonstrate the main QSAR-building features of Stardrop and how they can be used in a lead development pipeline.
- Select activity Stardrop User Guide
  
  Stardrop User Guide File
- Select activity Video: Guiding selection and design in hit-to-lead tutorial
  
  Video: Guiding selection and design in hit-to-lead tutorial URL
- Select activity Files: Guiding selection and design in hit-to-lead tutorial
  
  Files: Guiding selection and design in hit-to-lead tutorial
- Select activity Video: Automatic QSAR Model Building and Validation tutorial
  
  Video: Automatic QSAR Model Building and Validation tutorial URL
- Select activity Files: Automatic QSAR Model Building and Validation tutorial
  
  Files: Automatic QSAR Model Building and Validation tutorial
- Select activity Video: Comparing chemical series with Probabilistic Scoring tutorial
  
  Video: Comparing chemical series with Probabilistic Scoring tutorial URL
- Select activity Files: Comparing chemical series with Probabilistic Scoring tutorial
  
  Files: Comparing chemical series with Probabilistic Scoring tutorial
- Select activity Video: Scaffold hopping with library enumeration tutorial
  
  Video: Scaffold hopping with library enumeration tutorial URL
- Select activity Files: Scaffold hopping with library enumeration tutorial
  
  Files: Scaffold hopping with library enumeration tutorial
- Select activity Stardrop program installer
  
  Stardrop program installer
- Select activity Stardrop install instructions
  
  Stardrop install instructions Page

Section outline

This week we will look more closely at the practicalities of performing a structure-based virtual screen, and the use of QSAR model building to guide the selection and design of lead compounds.

These articles describe studies that attempted to discern which types of virtual screening tools are most effective.

This tutorial explains how to perform a docking-based virtual screen on the command line using Vina and Autodock.

These tutorials demonstrate the main QSAR-building features of Stardrop and how they can be used in a lead development pipeline.

Stardrop program installer