Week: 13 April - 19 April | In Silico Drug Discovery (2019/2020)[FLEX]

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Section outline

This week we will look at the difference between empirical/force-field based potentials (Autodock) and knowledge-based potentials (DSX).
- Select activity VIDEO: Protein Ligand Docking Part A
  
  VIDEO: Protein Ligand Docking Part A URL
- Select activity VIDEO: QSAR Part A
  
  VIDEO: QSAR Part A URL
- Select activity LIDAEUS reference
  
  LIDAEUS reference URL
- Select activity Autodock references
  
  Autodock references URL
- Select activity Vina's website (with link to reference)
  
  Vina's website (with link to reference) URL
- Select activity These articles provide more details of the concept...
  
  These articles provide more details of the concepts.
- Select activity A Fast Method of Molecular Shape Comparison
  
  A Fast Method of Molecular Shape Comparison File
- Select activity A Semiempirical Free Energy Force Field with Charge-Based Desolvation
  
  A Semiempirical Free Energy Force Field with Charge-Based Desolvation File
- Select activity DSX: A Knowledge-Based Scoring Function for the Assessment of Protein-Ligand Complexes
  
  DSX: A Knowledge-Based Scoring Function for the Assessment of Protein-Ligand Complexes File
- Select activity This tutorial explains how to run a structure-base...
  
  This tutorial explains how to run a structure-based virtual screening job using LIDAEUS.
- Select activity LIDAEUS tutorial
  
  LIDAEUS tutorial Page
- Select activity This tutorial explains how to dock a single molecu...
  
  This tutorial explains how to dock a single molecule into a target using Autodock via a Graphical User Interface (GUI).
- Select activity Instructions for how to prepare for the tutorial described in the PDF
  
  Instructions for how to prepare for the tutorial described in the PDF Page
- Select activity Protein PDB file for Autodock GUI tutorial
  
  Protein PDB file for Autodock GUI tutorial
  
  This is the structure of the HIV protease from PDB 1HSG
- Select activity Ligand PDB file for Autodock GUI tutorial
  
  Ligand PDB file for Autodock GUI tutorial
  
  This is the structure of the ligand bound to the HIV protease from PDB 1HSG
- Select activity Tutorial - Using AutoDock 4 and AutoDock Vina with AutoDockTools
  
  Tutorial - Using AutoDock 4 and AutoDock Vina with AutoDockTools File
- Select activity This week's Collaborate session
  
  This week's Collaborate session

Section outline

This week we will look at the difference between empirical/force-field based potentials (Autodock) and knowledge-based potentials (DSX).

These articles provide more details of the concepts.

This tutorial explains how to run a structure-based virtual screening job using LIDAEUS.

This tutorial explains how to dock a single molecule into a target using Autodock via a Graphical User Interface (GUI).

This week's Collaborate session