… to assess the actual performance of virtual screening (VS) workflows. To … With the DEKOIS
2.0 library, we aim to further extend and … We have improved our previously introduced DEKOIS …

… introduced DEKOIS 2.0 benchmark set library, we found differences in the virtual screening
… Generalizing these normalization strategies on the 18 DEKOIS 2.0 sets, improved the …

… DEKOIS 2.0 targets selected in Section A (ie, ACHE, HMGR and PPARA). For each target,
a new group of relevant molecules, whose composition is different from that of DEKOIS 2.0, is …

… Also, we observed that DEKOIS 2.0 is a far more demanding benchmark than DUD-E for …
Ballester has been working on virtual screening for over 15 years now. He is the Group Leader …

… Underlined are the cases where an AVE test set led to better virtual screening performance
than the corresponding DEKOIS2.0 test set using the same SF. For target-specific ML SFs, …

… plots” offer possibilities for optimizing virtual screening strategies based on benchmarking.
We exemplify this use of our DEKOIS 2.0 benchmark sets by investigating optimization of …

… -VS can substantially improve virtual screening performance: RF-… Lastly, we test RF-Score-VS
on an independent test set from … DEKOIS 2.0 3 database was used as external validation …

… for structure-based virtual screening. Through extensive testing on DEKOIS 2.0, DUD-E, and
Lit… The study emphasizes the importance of tailoring the virtual screening strategy to specific …

… The low proportion of actives and high proportion of inactives in DEKOIS 2.0 makes it well
suited to assess virtual screening performance. For each receptor, EF at 0.5 %, 1 %, 2 % and 5 …

… Accordingly, we used PLANTS in a prospective virtual screening to repurpose both the FDA-…
-made DEKOIS 2.0 benchmark set as a procedure to elevate the virtual screening success …