Shape Searching: Differences Between the Batch FastROCS™ and FastROCS Plus floes (May 3, 2023)

What you will learn: Differences between the Batch FastROCS™ and FastROCS Plus floes for shape searching.

Estimated read time: 2 minutes.

Orion offers two different FastROCS floes, Batch FastROCS and FastROCS Plus, for ultra-fast, large-scale ligand-based virtual screening.

• Batch FastROCS will give you one hit list per query for up to 10 queries.

• FastROCS Plus will give you a single hit list for up to 200 queries.

In other words, Batch FastROCS gives you the highest scoring hits from each query, and FastROCS Plus gives you the highest scoring hits from any query.

In project applications, use Batch FastROCS if you need one hit list per each query, and employ FastROCS Plus if you are interested in the best hits across multiple queries, as illustrated in the following examples.

Example 1. Multiple protein targets: You want to search a collection using several different queries, where each query targets a different protein. In this case, use Batch FastROCS. You can submit up to 10 queries at once, and each query will produce a separate hit list.

Example 2. Single protein parget: You are working on one protein target and have active compounds from different series. You’re interested in the best hits against any active compound. In this case, use FastROCS Plus. You will get one hit list across up to 200 queries. Pro tip: If the target structure is known, the hits can be docked and rescored with the docking score, and a Pareto dominance rank will be assigned.