Here is how to get started with virtual screening and molecular docking using DOCK Blaster.

You will need the structure of the target for which you want to find ligands (Blue shape, top left in the Figure). We provide the database of small molecules ( ZINC ) and the docking program ( DOCK 3.5.54 ). DOCK Blaster will dock and score ligands against your target, and provide you with a ranked list, which you may prioritize to purchase and test.

There are several places you may prefer to start, depending on what you already know, and what you want to do:

• You can start reading the documentation at the beginning.
• If you are an experienced docker, you might try starting with the Quick Start guide to preparing input.
• If you would like to be taken step by step, you can try Tutorials, which attempt to illustrate the features of the program by example.
• There are also Protocols, which attempt to describe step-by-step the most common situations you might encounter.
• You may have different kinds of information about your target. We offer a guide on how to use different kinds of information with DOCK Blaster.
• You may be one of those people, like me, who tries to do as much as possible before reading the documentation, on the grounds that the software should be intuitive and tollerant. If so, this is the link for you! If you are a first-time user, we urge you to attempt at least one tutorial using prepared data before attempting to use your own data, as file formatting is and is likely to remain exigent.