Results 31 to 40 of about 24,906 (269)
Computational and Structural Biotechnology Journal, 2017 The structural and functional details of transmembrane proteins are vastly underexplored, mostly due to experimental difficulties regarding their solubility and stability.
Katja Venko +2 more
doaj +1 more source
LIDeB Tools: A Latin American resource of freely available, open-source cheminformatics apps
Artificial Intelligence in the Life Sciences, 2022 Cheminformatics is the chemical field that deals with the storage, retrieval, analysis and manipulation of an increasing volume of available chemical data, and it plays a fundamental role in the fields of drug discovery, biology, chemistry, and ...
Denis N. Prada Gori +6 more
doaj +1 more source
Evaluation of a Bayesian inference network for ligand-based virtual screening [PDF]
, 2009 Background Bayesian inference networks enable the computation of the probability that an event will occur. They have been used previously to rank textual documents in order of decreasing relevance to a user-defined query. Here, we modify the approach to
A Abdo +45 more
core +3 more sources
Scientific Reports, 2023 Essential oils (EOs) are a promising source for novel environmentally safe insecticides. However, the structural diversity of their compounds poses challenges to accurately elucidate their biological mechanisms of action.
E. A. Corrêa +9 more
semanticscholar +1 more source
Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain [PDF]
, 2011 Background: The Elk-1 transcription factor is a member of a group of proteins called ternary complex factors, which serve as a paradigm for gene regulation in response to extracellular signals. Its deregulation has been linked to multiple human diseases
Hirst, J.D., Hussain, A., Shaw, P.E.
core +3 more sources
Frontiers in Molecular Biosciences, 2023 Introduction: Klebsiella pneumoniae (K. pneumoniae) and Pseudomonas aeruginosa (P. aeruginosa) are the most common Gram-negative bacteria associated with pneumonia and coinfecting the same patient.
A. Gouda +13 more
semanticscholar +1 more source
Cheminformatics-Based Study Identifies Potential Ebola VP40 Inhibitors
International Journal of Molecular Sciences, 2023 The Ebola virus (EBOV) is still highly infectious and causes severe hemorrhagic fevers in primates. However, there are no regulatorily approved drugs against the Ebola virus disease (EVD).
Emmanuel Broni +8 more
semanticscholar +1 more source
KNIME-CDK: Workflow-driven cheminformatics [PDF]
BMC Bioinformatics, 2013 Cheminformaticians have to routinely process and analyse libraries of small molecules. Among other things, that includes the standardization of molecules, calculation of various descriptors, visualisation of molecular structures, and downstream analysis.
Beisken, Stephan +5 more
openaire +3 more sources
Cheminformatics Strategies Unlock Marburg Virus VP35 Inhibitors from Natural Compound Library
Viruses, 2023 The Ebola virus and its close relative, the Marburg virus, both belong to the family Filoviridae and are highly hazardous and contagious viruses. With a mortality rate ranging from 23% to 90%, depending on the specific outbreak, the development of ...
Isra M Alsaady +8 more
semanticscholar +1 more source
Multiclass Classifier for P-Glycoprotein Substrates, Inhibitors, and Non-Active Compounds
Molecules, 2019 P-glycoprotein (P-gp) is a transmembrane protein that actively transports a wide variety of chemically diverse compounds out of the cell. It is highly associated with the ADMET (absorption, distribution, metabolism, excretion and toxicity) properties of ...
Liadys Mora Lagares +2 more
doaj +1 more source