Results 31 to 40 of about 4,705,565 (247)
Discovery of Novel IDH1 Inhibitor Through Comparative Structure-Based Virtual Screening
Frontiers in Pharmacology, 2020 IDH1 mutations occur in about 20–30% of gliomas and are a promising target for the treatment of cancer. In the present study, the performance of aIDH1R132H was verified via glide-docking-based virtual screening. On the basis of the two crystal structures
Yuwei Wang +10 more
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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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The influence of the negative-positive ratio and screening database size on the performance of machine learning-based virtual screening. [PDF]
PLoS ONE, 2017 The machine learning-based virtual screening of molecular databases is a commonly used approach to identify hits. However, many aspects associated with training predictive models can influence the final performance and, consequently, the number of hits ...
Rafał Kurczab, Andrzej J Bojarski
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A review of deep learning methods for ligand based drug virtual screening
Fundamental ResearchDrug discovery is costly and time consuming, and modern drug discovery endeavors are progressively reliant on computational methodologies, aiming to mitigate temporal and financial expenditures associated with the process.
Hongjie Wu +6 more
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Recommendations for a colorectal cancer screening programme in Ireland [PDF]
, 2008 In April 2007, the National Cancer Screening Service Board established an expert advisory group to study the medical and scientific evidence concerning screening for colorectal cancer and to make recommendations to the Board about the potential benefits ...
NCSS Expert Advisory Group on Colorectal Cancer Screening
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Frontiers in Chemistry, 2022 The emergence and rapid spread of SARS-CoV-2, the pathogen of COVID-19, have caused a worldwide public health crisis. The SARS-CoV-2 main protease (Mpro) is an essential enzyme for the virus and therefore an appealing target for the development of ...
Shuhua G. Li +9 more
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Journal of Cheminformatics, 2023 Many recently proposed structure-based virtual screening models appear to be able to accurately distinguish high affinity binders from non-binders. However, several recent studies have shown that they often do so by exploiting ligand-specific biases in ...
Thomas E. Hadfield +2 more
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Scoring functions and enrichment : a case study on Hsp90 [PDF]
, 2007 This work was funded by the EPSRC, InsightFaraday (now part of the Chemistry Innovation Knowledge Transfer Network), Arrow Therapeutics Ltd and Unilever plc.Background: The need for fast and accurate scoring functions has been driven by the increased use
Chrysi Konstantinou-Kirtay +8 more
core +3 more sources
Development and validation of a 3D similarity method for virtual screening [PDF]
, 2013 A predictive 3D similarity workflow approach has been developed using a set of modular Java computer programs that implement algorithms that aim to capture the key components of a 3D similarity search and aim to incorporate methods that address both ...
Butler, Daniel
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Predictiveness curves in virtual screening [PDF]
Journal of Cheminformatics, 2015 In the present work, we aim to transfer to the field of virtual screening the predictiveness curve, a metric that has been advocated in clinical epidemiology. The literature describes the use of predictiveness curves to evaluate the performances of biological markers to formulate diagnoses, prognoses and assess disease risks, assess the fit of risk ...
Empereur-Mot, Charly +5 more
openaire +3 more sources