Difference between revisions of "2023 Denovo tutorial 2 with PDBID 3WZE"
From Rizzo_Lab
Stonybrook (talk | contribs) (→Fragment Library Generation) |
Stonybrook (talk | contribs) (→De Novo Design) |
||
| Line 1: | Line 1: | ||
| − | ='''De Novo Design'''= | + | ='''''De Novo'' Design'''= |
| − | This tutorial is a continuation of the virtual screening tutorial. | + | |
| − | Make a new directory for de novo refinement: | + | =='''Introduction'''== |
| + | This tutorial is a continuation of the virtual screening tutorial. In this tutorial, we'll continue to work with the receptor and ligand in PDB 3WZE, and we'll attempt to generate new ligands for the receptor using three kinds of ''de novo'' design: ''de novo'' refinement, focused ''de novo'' design, and generic ''de novo'' design. | ||
| + | |||
| + | Make a new directory for ''de novo'' refinement: | ||
mkdir 009_denovo | mkdir 009_denovo | ||
| − | ==='''De Novo Refinement'''=== | + | ==='''''De Novo'' Refinement'''=== |
| + | |||
| + | ==='''Focused ''De Novo'' Design'''=== | ||
| − | ===''' | + | ==='''Generic ''De Novo'' Design'''=== |
Revision as of 16:42, 18 March 2023
Contents
De Novo Design
Introduction
This tutorial is a continuation of the virtual screening tutorial. In this tutorial, we'll continue to work with the receptor and ligand in PDB 3WZE, and we'll attempt to generate new ligands for the receptor using three kinds of de novo design: de novo refinement, focused de novo design, and generic de novo design.
Make a new directory for de novo refinement:
mkdir 009_denovo
