The freedom space – a new set of commercially available molecules for hit discovery

Abstract

AbstractThe advent of high‐performance virtual screening techniques nowadays allows drug designers to explore ultra‐large sets of candidate compounds in search of molecules predicted to have desired properties. However, the success of such an endeavor heavily relies on the pertinence (drug‐likeness and, foremost, chemical feasibility) of these candidates, or otherwise, virtual screening will return valueless “hits”, by the garbage in/garbage out principle. The huge popularity of the judiciously enumerated Enamine REAL Space is clear proof of the strength of this Big Data trend in drug discovery. Here we describe a new dataset of make‐on‐demand compounds called the Freedom space. It follows the principles of Enamine REAL Space and contains highly feasible molecules (synthesis success rate over 75 percent). However, the scaffold and chemography analysis revealed significant differences to both the REAL and biologically annotated compounds from the ChEMBL database. The Freedom Space is a significant extension of the REAL Space and can be utilized for a more comprehensive exploration of the synthetically feasible chemical space in hit finding and hit‐to‐lead campaigns.