So you want to set up a lab

Here is how I would set up a computational lab. ***DRAFT IN PROGRESS***

Tier 0 - Requirements and assumptions

This page describes setting up a full 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 need someone with system administration experience for 100 hours (3 weeks) for the initial set up, and then 1 day a month for maintenance.

Tier 1 - Physical level

We describe an entry level system that can be easily expanded.

Tier 2 - Operating System level

• Centos 6.3. Foreman. VM.

Perimeter security. Passwords. Networking.

Tier 3 - "Middleware" level

Set up middleware for a computational drug discovery lab.

Tier 4 - Computational Pharmacology Application Software - Server side

DOCK 3.7

SEA

DOCK Blaster

ZINC

Tier 5 - Compuational Pharmacology Application Software - Client side

PyMol

Chimera

Knime

Marvin

InstantJChem

Tier 6 - Operations

Monthly maintenance tasks.