Topomer Search

Overview

Topomer Search^™ is an exceptionally fast 3D ligand-based virtual screening tool that has been demonstrated to be effective for both lead hopping and scaffold hopping. Topomer Search can search millions of structures overnight on a single processor, allowing you to screen very large collections of compounds and avoid the risk of missing important leads because of subsetting. Screen for whole molecules, side chains, or scaffolds using conformationally independent topomer similarity.

Topomer Search brochure  (48k)

Lead hopping and scaffold hopping – generating novel IP

Virtual screening based on topomer similarity to known ligands can be very effective for all types of projects where one or more active compounds is available.  Topomer Search ligand-based screening can be used as an adjunct to docking for receptor-based projects and as the primary virtual screening tool for lead-hopping when receptor information is not available. Topomer Search is exceptionally fast and is capable of screening millions of compounds overnight allowing you to avoid having to select a subset of your compounds and the risk of missing important hits and leads. Unlike other methods, multiple queries (from existing known leads) can be added to the search with relatively little performance impact, and no prior knowledge of the bioactive conformation of your known leads is needed. Topomer Search can also be used to search using R-groups for lead optimization or scaffolds for more focused scaffold hopping.   

Key Benefits

• Effective for Virtual Screening as demonstrated by numerous publications
• Effective for Lead Hopping and Scaffold Hopping
• Effective for R-Group and Scaffold Searching

FAST

• Screen millions of structures overnight
• Screen large collections without the need for subsetting - avoid the risk of missing leads
• Use all known leads as queries because multiple query searches are fast and efficient

EASY

• Virtually independent of query and database conformations
• No feature mapping input or guidance is required
• Requires no template definition
• No protein preparation is needed

Download the Topomer Search brochure for more information including prospective and retrospective validation studies, literature references, and selected examples of lead hopping from query structures using Topomer Search.     Topomer Search brochure  (748k)