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Virtual Screening with Gnina 1.0 [PDF]
Molecules, 2021 Virtual screening—predicting which compounds within a specified compound library bind to a target molecule, typically a protein—is a fundamental task in the field of drug discovery.
Jocelyn Sunseri, David Ryan Koes
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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] fuzzy pharmacophore virtual screening is combined with grid-based protein binding site predictions ...
Löwer, Martin +3 more
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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
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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
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Drug Design by Pharmacophore and Virtual Screening Approach
Pharmaceuticals, 2022 Computer-aided drug discovery techniques reduce the time and the costs needed to develop novel drugs. Their relevance becomes more and more evident with the needs due to health emergencies as well as to the diffusion of personalized medicine ...
Deborah Giordano +3 more
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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
Effectiveness of graph-based and fingerprint-based similarity measures for virtual screening of 2D chemical structure databases [PDF]
, 2002 This paper reports an evaluation of both graph-based and fingerprint-based measures of structural similarity, when used for virtual screening of sets of 2D molecules drawn from the MDDR and ID Alert databases.
Raymond, J.W., Willett, P.
core +3 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
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Sequence-based virtual screening using transformers [PDF]
Nature CommunicationsProtein-ligand interactions play central roles in myriad biological processes and are of key importance in drug design. Deep learning approaches are becoming cost-effective alternatives to high-throughput experimental methods for ligand identification ...
Shengyu Zhang +6 more
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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
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