Difference between revisions of "So you want to set up a lab"

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= Physical level =
 
= Physical level =
We discuss options for acquiring hardware in [[Cluster Theory]].
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We discuss options for acquiring hardware in [[Cluster Theory]]. More thoughts: [[Acquire and deploy hardware]]
 
 
More thoughts: [Acquire and deploy hardware]]
 
  
 
= Operating System level =
 
= Operating System level =

Revision as of 00:41, 14 March 2014

Here is how I would set up a computational lab, one that could join the Worldwide ZINC network.

Requirements and assumptions

This page describes setting up a full computational pharmacology research lab. We describe the minimum setup, plus options for expansion. The entry level assumes you can spend: $20K on servers and $2K on a workstation. You'll need an acoustically insulated air conditioned room. It would help to have someone with system administration experience for 100 hours (3 weeks) for the initial set up, and then 1 day/month for maintenance.

When you have all the software and hardware, you can get a docking lab up and running at a basic level in less than a day. If you do not have all the software and hardware, it will take longer. If you've never run a molecular docking lab, allow a week to learn the basics.

Physical level

We discuss options for acquiring hardware in Cluster Theory. More thoughts: Acquire and deploy hardware

Operating System level

Install operating system

Middleware level

Set up middleware for a computational drug discovery lab.

Server Application Software

Install DOCK 3.7

Install SEA

Install DOCK 6

Install ZINC

Install DOCK Blaster

Client Application Software

PyMol

Chimera

Knime

Marvin

InstantJChem

Operations

Monthly maintenance tasks.

Backups

Security review

Software upgrades