So you want to set up a lab
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, or you already own equivalent or better hardware. 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 purchase, acquisition and deployment of the hardware and installation of the operating system and software components. Once running, as a guideline you should plan for the equivalent of 1 day/month of expert sysadmin time for each 10 computer enclosures to keep your cluster running smoothly. Once you have all the software and hardware ready, you can get a docking lab up and running in less than a day. If you have not administered a molecular docking lab before, allow a few months to learn how to care for it.
Before starting, let's talk about what you need for a successful computational pharmacology cluster. Cluster Narrative.
Operating System level
We use Operating system to describe all software components that are not particular to our field. Thus for the purposes of this discussion, python and a queuing system are considered part of the operating system level. Install operating system
We use middleware to mean 3rd party software required by our software that is specific to our field and that you would not normally expect to find installed on a new computer. Set up middleware for a computational drug discovery lab.
Client Application Software
Server Application Software
Each product is licensed and distributed separately.
Once the system is set up and running, it will need to be maintained. Please see the System administrator's guide