2025 DOCK tutorial 2 with PDBID 1XMU

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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
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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