… focused combinatorial library design, virtual screening, … a focused combinatorial library
containing 255 molecules … −g) were selected by using virtual screening against the X-ray crystal …

… virtual screening (HTVS) is a common step of drug discovery, enabling rapid, low-cost screening
of significantly larger compound libraries … In this study, we aimed to balance library size …

… space covered by natural products. This … virtual screening, prioritization of compound
libraries toward NP-likeness, and design of building blocks for the synthesis of NP-like libraries…

… Results of the visualization will depend on the descriptors chosen, as shown by Bender
et al. in a comparison of 37 different descriptor sets in a virtual screening exercise of 83,793 …

… Virtual screening is the most practical way to leverage structure for ligand discovery, and
as … Virtual screening orients and scores a library of small molecules in the binding site of a …

… , extended timelines that complicate natural product-based drug … screening (HTS) of crude
natural product extract libraries in … (11,15,16) Herein, we outline the methods development for …

… docking screening against seven SARS-CoV-2 target proteins and one human (ACE2) target
protein. The library was extended by virtual screening of the natural products obtained from …

… large chemical libraries for compounds with efflux pump inhibitory activity and reported 27
flavonoides and 2863 TCM compounds discovered through the virtual screening process. The …

… In summary, virtual screening of combinatorial libraries is successfully emerging as a productive
tool in the hit- and lead discovery process. For making this step forward, it was essential …

… availability of two natural products libraries, amounting to … ” in smaller and more usable
libraries of 96, 384, 1152, and 1920 … the granularity of the natural products space using a simple …