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 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.
Narrative
Before starting, let's talk about what you need for a successful computational pharmacology cluster. Cluster Narrative.
Physical level
We discuss options for acquiring various sizes of hardware in Cluster Theory. More thoughts: Acquire and deploy hardware
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
Middleware level
We use middleware to mean 3rd party software required by our software, specific to our field. Set up middleware for a computational drug discovery lab.
Client Application Software
Feeware
Server Application Software
Each product is licensed and distributed separately.
Operations
Monthly maintenance tasks.