Scalable and reproducible virtual screening through an API-integrated workflow
T Huff, A Darrow, J Medina, E Ferlanti… - … and Experience in …, 2023 - dl.acm.org
… The Enamine HTS Collection contains 2,141,514 diverse screening compounds. The
collection encompasses versatile chemotypes developed within a couple of decades of chemical …
collection encompasses versatile chemotypes developed within a couple of decades of chemical …
Accelerating Discovery in Virtual Chemical Libraries
DE Graff - 2023 - search.proquest.com
… This is compared to docking scores from the Enamine HTS collection dataset calculated
with AutoDock Vina, where the top-k docking scores range from -12.7 to -11.0. …
with AutoDock Vina, where the top-k docking scores range from -12.7 to -11.0. …
Predicting the Likelihood of Molecules to Act as Modulators of Protein–Protein Interactions
O Wolk, A Goldblum - Journal of Chemical Information and …, 2022 - ACS Publications
… The Enamine HTS collection and the ZINC data set used in this work contain, together, ∼21
million molecules. Of these, 66% have at least one chiral center or a basic nitrogen or an …
million molecules. Of these, 66% have at least one chiral center or a basic nitrogen or an …
CSearch: chemical space search via virtual synthesis and global optimization
… Chemical novelty was examined in t-SNE dimensions derived from 2000 randomly selected
compounds from each of the Enamine HTS Collection, DrugspaceX, and ZINC databases, …
compounds from each of the Enamine HTS Collection, DrugspaceX, and ZINC databases, …
CSearch: Chemical Space Search via Virtual Synthesis and Global Optimization Short title: Chemical Space Search via Virtual Synthesis and Global Optimization
… -like molecules from the Enamine HTS Collection [46], using … value obtained for the Enamine
HTS Collection. To assess … virtual screening of the Enamine HTS Collection. To establish a …
HTS Collection. To assess … virtual screening of the Enamine HTS Collection. To establish a …
[HTML][HTML] Extensive exploration of structure activity relationships for the SARS-CoV-2 macrodomain from shape-based fragment merging and active learning
GJ Correy, M Rachman, T Togo, S Gahbauer… - …, 2024 - pmc.ncbi.nlm.nih.gov
… We first exhaustively searched the Enamine HTS collection of 2.1 million compounds to find
initial hits using FrankenROCS. While an equivalent ROCS search of the >22 billion virtual …
initial hits using FrankenROCS. While an equivalent ROCS search of the >22 billion virtual …
Accelerating high-throughput virtual screening through molecular pool-based active learning
… This is compared to docking scores from the Enamine HTS collection dataset calculated
with AutoDock Vina, where the top-k docking scores range from −12.7 to −11.0. The lower …
with AutoDock Vina, where the top-k docking scores range from −12.7 to −11.0. The lower …
Memes: Machine learning framework for enhanced molecular screening
… Enamine HTS Collection containing 2 [thin space (1/6-em)] 106 [thin space (1/6-em)] 952 …
The DeepMEMES framework is applied on Enamine HTS Collection to demonstrate that the …
The DeepMEMES framework is applied on Enamine HTS Collection to demonstrate that the …
Hit Dexter 2.0: machine-learning models for the prediction of frequent hitters
C Stork, Y Chen, M Sicho… - Journal of chemical …, 2019 - ACS Publications
… probabilities among compounds from the Enamine HTS Collection is similar to that of the
DCM data set (Figure 10C). This suggests that the Enamine HTS Collection is a well-curated …
DCM data set (Figure 10C). This suggests that the Enamine HTS Collection is a well-curated …
[HTML][HTML] Prediction of potential commercially available inhibitors against sars-cov-2 by multi-task deep learning model
… This screening library, namely, the Enamine HTS Collection, encompasses versatile
chemotypes developed within a couple of decades of chemical research at Enamine and its partner …
chemotypes developed within a couple of decades of chemical research at Enamine and its partner …