Results 71 to 80 of about 2,795,372 (389)
In-silico Predictive Mutagenicity Model Generation Using Supervised Learning Approaches [PDF]
, 2011 With the advent of High Throughput Screening techniques, it is feasible to filter possible leads from a mammoth chemical space that can act against a particular target and inhibit its action.
Abhik Seal +4 more
core +2 more sources
Virtual screening of chemical libraries [PDF]
Nature, 2004 Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening.
openaire +3 more sources
Decrypting cancer's spatial code: from single cells to tissue niches
Molecular Oncology, EarlyView.Spatial transcriptomics maps gene activity across tissues, offering powerful insights into how cancer cells are organised, switch states and interact with their surroundings. This review outlines emerging computational, artificial intelligence (AI) and geospatial approaches to define cell states, uncover tumour niches and integrate spatial data with ...
Cenk Celik +4 more
wiley +1 more source
Enhancing the effectiveness of ligand-based virtual screening using data fusion [PDF]
, 2006 Data fusion is being increasingly used to combine the outputs of different types of sensor. This paper reviews the application of the approach to ligand-based virtual screening, where the sensors to be combined are functions that score molecules in a ...
Willett, P.
core +1 more source
Exploiting PubChem for virtual screening [PDF]
Expert Opinion on Drug Discovery, 2010 IMPORTANCE OF THE FIELD: PubChem is a public molecular information repository, a scientific showcase of the NIH Roadmap Initiative. The PubChem database holds over 27 million records of unique chemical structures of compounds (CID) derived from nearly 70 million substance depositions (SID), and contains more than 449,000 bioassay records with over ...
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Advanced Engineering Materials, Volume 27, Issue 6, March 2025.ErB4 and NdB4 nanostructured powders are produced by mechanochemical synthesis. 5 h mechanical alloying and 4 M HCl acid leaching are used in the production. ErB4 and NdB4 powders exhibit maximum magnetization of 0.4726 emu g−1 accompanied with an antiferromagnetic‐to‐paramagnetic phase transition at about TN = 18 K and 0.132 emu g−1 with a maximum at ...
Burçak Boztemur +5 more
wiley +1 more source
Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands [PDF]
, 2019 In this study, we report a ligand-guided homology modeling approach allowing the analysis of relevant binding site residue conformations and the identification of two novel histamine H3 receptor ligands with binding affinity in the nanomolar range.
Hagenow, Stefanie +3 more
core +2 more sources
Advanced Engineering Materials, EarlyView.Primary phases and a fatigue crack are studied in a forged blank of an aluminum alloy using synchrotron and laboratory X‐ray computed tomography. To image the crack, the fatigue test is interrupted, and a static tensile load is applied to open the crack.
Jakob Schröder +6 more
wiley +1 more source
Kernel learning for ligand-based virtual screening: discovery of a new PPARgamma agonist [PDF]
, 2010 Poster presentation at 5th German Conference on Cheminformatics: 23. CIC-Workshop Goslar, Germany. 8-10 November 2009 We demonstrate the theoretical and practical application of modern kernel-based machine learning methods to ligand-based virtual ...
Hansen, Katja +9 more
core
Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB. [PDF]
, 2016 Repurposing has gained momentum globally and become an alternative avenue for drug discovery because of its better success rate, and reduced cost, time and issues related to safety than the conventional drug discovery process.
Brindha, Sridharan +4 more
core +1 more source