Results 11 to 20 of about 2,795,372 (389)
Fuzzy virtual ligands for virtual screening [PDF]
Chemistry Central Journal, 2009 A new method to bridge the gap between ligand and receptor-based methods in virtual screening (VS) is presented. We introduce a structure-derived virtual ligand (VL) model as an extension to a previously published pseudo-ligand technique [1]: LIQUID [2 ...
Löwer, Martin +3 more
core +7 more sources
Convolutional architectures for virtual screening [PDF]
BMC Bioinformatics, 2020 Background A Virtual Screening algorithm has to adapt to the different stages of this process. Early screening needs to ensure that all bioactive compounds are ranked in the first positions despite of the number of false positives, while a second ...
Isabella Mendolia +4 more
doaj +3 more sources
Virtual screening of bioassay data [PDF]
Journal of Cheminformatics, 2009 Background There are three main problems associated with the virtual screening of bioassay data. The first is access to freely-available curated data, the second is the number of false positives that occur in the physical primary screening process, and ...
Schierz Amanda C
doaj +5 more sources
Methods for Similarity-based Virtual Screening
Computational and Structural Biotechnology Journal, 2013 Developing new medical drugs is expensive. Among the first steps is a screening process, in which molecules in existing chemical libraries are tested for activity against a given target. This requires a lot of resources and manpower.
Thomas Greve Kristensen +2 more
doaj +6 more sources
Drug Discovery Today: Technologies, 2006 Although the term virtual screening as the in silico analog of high throughput screening has been coined only a decade ago, virtual screening is now a widespread lead identification method in the pharmaceutical industry. A myriad of different methods have been developed exploiting the growing library of target structures and assay data as a basis for ...
Ingo Muegge, Scott Oloff
openalex +4 more sources
Modeling the expansion of virtual screening libraries
Nature Chemical Biology, 2023 Recently, the growth of commercially-available molecules has been driven by “tangible” make-on-demand, virtual libraries. Such billion-molecule libraries can never be fully synthesized, tested, or even stored. The only way to explore this expanded chemical space is by computationally prioritizing particular molecules for synthesis and testing, often by
Jiankun Lyu, J. Irwin, B. Shoichet
semanticscholar +5 more sources
Integration of virtual and physical screening
Drug Discovery Today: Technologies, 2006 High-throughput screening (HTS) represents the dominant technique for the identification of new lead compounds in current drug discovery. It consists of physical screening (PS) of large libraries of chemicals against one or more specific biological targets.
Dan C. Fara +5 more
openalex +4 more sources
Challenges in Virtual Screening [PDF]
QSAR & Combinatorial Science, 2006 Robert C. Glen, Gisbert Schneider
openalex +3 more sources
CodeCity: On-Screen or in Virtual Reality?
2021 Working Conference on Software Visualization (VISSOFT), 2021 "This preprint corresponds to the paper that appears, with the same title and authors, in the Proceedings of the 9th IEEE Working Conference on Software Visualization, virtual (intended to be in Luxembourg), September 27-28 2021" Over the past decades, researchers proposed numerous approaches to visualize source code.
Moreno-Lumbreras, David +4 more
openaire +3 more sources
International Journal of Molecular Sciences, 2022 Hit finding, scaffold hopping, and structure–activity relationship studies are important tasks in rational drug discovery. Implementation of these tasks strongly depends on the availability of compounds similar to a known bioactive molecule ...
Maiia E. Bragina +4 more
semanticscholar +1 more source