Enhancements of screening collections to address areas of unmet medical need: an industry perspective
DH Drewry, R Macarron - Current opinion in chemical biology, 2010 - Elsevier
The past 20 years have witnessed an impressive expansion of the 'drug space'; defined as
the intersection of the Medicinal Chemistry space and the Biologically Active space relevant …
the intersection of the Medicinal Chemistry space and the Biologically Active space relevant …
Rapid identification of potential drug candidates from multi-million compounds' repositories. combination of 2D similarity search with 3D ligand/structure based …
K Szilágyi, B Flachner, I Hajdú, M Szaszkó, K Dobi… - Molecules, 2021 - mdpi.com
Rapid in silico selection of target focused libraries from commercial repositories is an
attractive and cost-effective approach in early drug discovery. If structures of active …
attractive and cost-effective approach in early drug discovery. If structures of active …
De Novo Design of Protein Kinase Inhibitors by in Silico Identification of Hinge Region-Binding Fragments
R Urich, G Wishart, M Kiczun, A Richters… - ACS chemical …, 2013 - ACS Publications
Protein kinases constitute an attractive family of enzyme targets with high relevance to cell
and disease biology. Small molecule inhibitors are powerful tools to dissect and elucidate …
and disease biology. Small molecule inhibitors are powerful tools to dissect and elucidate …
[HTML][HTML] Combination of 2D/3D ligand-based similarity search in rapid virtual screening from multimillion compound repositories. Selection and biological evaluation of …
K Dobi, I Hajdú, B Flachner, G Fabó, M Szaszkó… - Molecules, 2014 - mdpi.com
Rapid in silico selection of target focused libraries from commercial repositories is an
attractive and cost effective approach. If structures of active compounds are available rapid …
attractive and cost effective approach. If structures of active compounds are available rapid …
A physicochemical descriptor-based scoring scheme for effective and rapid filtering of kinase-like chemical space
Background The current chemical space of known small molecules is estimated to exceed
10 60 structures. Though the largest physical compound repositories contain only a few tens …
10 60 structures. Though the largest physical compound repositories contain only a few tens …
Virtual screening in small molecule discovery for epigenetic targets
GB Li, LL Yang, Y Yuan, J Zou, Y Cao, SY Yang… - Methods, 2015 - Elsevier
Epigenetic modifications are critical mechanisms that regulate many biological processes
and establish normal cellular phenotypes. Aberrant epigenetic modifications are frequently …
and establish normal cellular phenotypes. Aberrant epigenetic modifications are frequently …
Combining 2D and 3D in silico methods for rapid selection of potential PDE5 inhibitors from multimillion compounds' repositories: biological evaluation
Rapid in silico selection of target focused libraries from commercial repositories is an
attractive and cost-effective approach when starting new drug discovery projects. If …
attractive and cost-effective approach when starting new drug discovery projects. If …
Docking methods for structure-based library design
CN Cavasotto, SS Phatak - Chemical Library Design, 2011 - Springer
The drug discovery process mainly relies on the experimental high-throughput screening of
huge compound libraries in their pursuit of new active compounds. However, spiraling …
huge compound libraries in their pursuit of new active compounds. However, spiraling …
Regioselective palladium-catalyzed cross-coupling reactions of 2, 4, 7-trichloroquinazoline
The regioselective palladium-catalyzed cross-coupling reactions of 2, 4, 7-
trichloroquinazoline with various aryl-and heteroarylboronic acids are reported. An efficient …
trichloroquinazoline with various aryl-and heteroarylboronic acids are reported. An efficient …
Compound collection enhancement and paradigms for high-throughput screening—an update
SW Djuric, I Akritopoulou-Zanze, PB Cox… - Annual Reports in …, 2010 - Elsevier
Publisher Summary This chapter provides an overview of the strategies that have been
developed for the selection and synthesis of compounds for collection enhancement and …
developed for the selection and synthesis of compounds for collection enhancement and …