英国某大学药理化学Homework Assignment代写，时间一周，专业性较强，需安排相关专业的老师代写。

代写内容：

Homework Assignment #1:
Use the Schrodinger Suite to determine the theoretical binding strength between
lndole-3-glycerol phosphate synthase (IGPS) and a minimum of 100 compounds from the
ZINC compound database.
1. Determine the amino acids involved in the active site of IGPS.
2. Identify a pharmacophore to use as a template for potential drug-like
compounds.
3. Identify a minimum of 100 compounds from the ZINC database, an online
repository of compounds.
4. Use Glide to determine binding constants for the identified compounds.
Information to Tum In:
1. Ribbon diagram of IGPS (10 points).
2. Close-up of the active site with critical residues highlighted in ball and stick. Be
sure to include distances between the critical residues in your figure (20 points).
3. A model of the pharmacophore that was used as a template for your structures
and a description of how the pharmacophore was developed (30 points).
4. Table of the tested compounds that includes the structures of the individual
compounds, their 10 numbers in ZINC and the calculated binding strengths (30
points).
5. Close-up of the active site with strongest binding compound bound in the active
site (10 points).

Steps for Preparing Protein: .
1. Run prep wizard on IGPS identified from Protem Database
2. Fill in the missing chains and loops using Prime
3. Optimize the protein using the refine
Steps to prepare the protein:
1. Run prep wizard
2. Click on fill missing chains and loops using Prime
3. Run preprocess
4. Run optimize under Refine
5. Run a restrained minimization under Refine
Prepare the ligands:
1. Run the Ligand Preparation under tasks
2. Enter file (be sure to download the compounds as .sdt)
3. Be sure to click on Epik under Ionization
4. Be sure to click on the Generate tautomers button
5. Be sure to use the · Retain specified chiralities” under Stereoisomers
Bind the prepared ligands to IGPS:
1. Upload the protein prepared previously
2. Run the Virtual Screening Workflow under Docking
3. Input the ligand file that was prepared in the previous step
4. Add the receptor from the workspace and define the area around the active site
as the binding site for the ligands using the Add Receptor from the Workspace.
5. Use all three Glide methods to determine the binding energy.