… can subsequently be made, and the results from docking can be refined [Citation7]. However…
point for discovering new chemotypes [Citation17]. A very recent example is the discovery of …

… suitability of the docking program to prioritize active molecules from an ultra-large library.
Hence, … be challenging to discover active molecules from DD of a library of a billion molecules if …

… force docking of ultra-large libraries into … docking over the conventional screens of in-stock
libraries, reporting significantly higher hit rates and the discovery of novel potent chemotypes. …

… for rapid discovery of in vivo active and selective probes to study under-explored areas of
biology using structurebased screens of diverse, ultra-large libraries following the elucidation …

… although docking campaigns with the new ultra-large libraries … hit rate, it might improve
success later in drug discovery. … how dock scores of top 5,000, number of chemotypes in top …

… of the discovered lead chemotypes. In this study, we explore … by generating and docking
ultra-large libraries of compounds … our study that ultra-large virtual combinatorial libraries, even …

… discovery, let us look at its current status. For those who have followed recent advances in
ultra-large chemical libraries and giga-docking… in order to identify novel chemotypes. In a …

… docking of CysLT1R and CysLT2R receptors in ultra-large virtual ligand screening to find …
-12359 suggests that new lead chemotypes of such inhibitors can be discovered via structure-…

… ultra-large virtual libraries in combination with efficient docking algorithms has improved
hit discovery … for analogs of the active chemotypes in the full library by using the Tanimoto …

… Ultra-large library docking The most straightforward structure-based approach to evaluate
ultra-large libraries is to simply dock … of molecules bearing a specific chemotype can still be …