Results 21 to 30 of about 21,290 (203)
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
Chembench: a cheminformatics workbench [PDF]
Bioinformatics, 2010 Abstract Motivation: Advances in the field of cheminformatics have been hindered by a lack of freely available tools. We have created Chembench, a publicly available cheminformatics portal for analyzing experimental chemical structure–activity data.
Theo, Walker +3 more
openaire +2 more sources
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
5-Hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6- (3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one [PDF]
, 2018 Natural and semi-synthetic compounds are being studied as novel phosphodiesterase 5 (PDE5) inhibitors for the treatment of erectile dysfunction, pulmonary hypertension, and lower urinary symptoms.
Ongaro, Alberto +2 more
core +1 more source
PocketGraph : graph representation of binding site volumes [PDF]
, 2009 The representation of small molecules as molecular graphs is a common technique in various fields of cheminformatics. This approach employs abstract descriptions of topology and properties for rapid analyses and comparison.
Kriegl, Jan M. +2 more
core +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
Verifying the fully “Laplacianised” posterior Naïve Bayesian approach and more [PDF]
, 2015 Mussa and Glen would like to thank Unilever for financial support, whereas Mussa and Mitchell thank the BBSRC for funding this research through grant BB/I00596X/1.
Glen, Robert +3 more
core +1 more source
CPSign - Conformal Prediction for Cheminformatics Modeling
Journal of Cheminformatics, 2023 AbstractConformal prediction has seen many applications in pharmaceutical science, being able to calibrate outputs of machine learning models and producing valid prediction intervals. We here present the open source software CPSign that is a complete implementation of conformal prediction for cheminformatics modeling.
Staffan Arvidsson McShane +5 more
openaire +4 more sources
European Journal of Medicinal Chemistry Reports, 2022 Hypoxia is the prime component of tumor microenvironment that plays a pivotal role in cancer progression. Nitroaromatic compounds are known to enhance the sensitivity of hypoxic cells to ionizing radiation.
Priyanka De, Kunal Roy
doaj +1 more source
Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes [PDF]
, 2011 Sommer B, Dingersen T, Gamroth C, et al. Coarse-grained and all-atom MD simulations with Gromacs based on CELLmicrocosmos 2.2 model membranes (Conference Abstract). In: Journal of Cheminformatics. Journal of Cheminformatics. Vol 3.
B Sommer +8 more
core +1 more source