2025 DOCK tutorial 2 with PDBID 1XMU
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Revision as of 15:20, 24 February 2025 by
Stonybrook
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Contents
1
Introduction
2
Structure Preparation
3
Sphere Generation
4
Grid Generation
5
Energy Minimization
6
Docking
7
Virtual Screening
8
Cartesian Minimization
9
Rescoring and Ranking
10
Genetic Algorithm
10.1
I. Introduction
10.2
II. Fragment Library Generation
10.3
III. Running the Genetic Algorithm
10.4
IV. Conclusions
11
De Novo Refinement
Introduction
Structure Preparation
Sphere Generation
Grid Generation
Energy Minimization
Docking
Virtual Screening
Cartesian Minimization
Rescoring and Ranking
Genetic Algorithm
I. Introduction
II. Fragment Library Generation
III. Running the Genetic Algorithm
IV. Conclusions
De Novo Refinement
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