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. Expect to spend a month to specify, order and deploy hardware, a week to install operating system level, a week to install middleware, and a week to install our software. Times will be longer if you don't have experience. Once running, expect 1 day/month/cluster and 1 day/month/rack of sysadmin time to maintain your system.
Before starting, let's talk about what you need for a successful computational pharmacology cluster. Cluster Narrative.
Operating System level
Here 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. Allow one week for this step.
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. Allow one week for this step.
Each product is licensed and distributed separately. Allow at least a day for each product, more if the previous steps above are incomplete.
Once the system is set up and running, it will need to be maintained. Please see the