Results 31 to 40 of about 14,133 (217)

cheminformatics-microservice

, 2023
<p><a href="https://github.com/Steinbeck-Lab/cheminformatics-python-microservice/compare/v1.2.0...v1.3.0">1.3.0</a> (2023-08-07) Features</p> <ul> <li>add FastAPI documentation depict and OCSR (<a href="https ...
Sharma, Nisha, Rajan, Kohulan, Venkata, Chandrasekhar   +2 more
core   +1 more source

CPANNatNIC software for counter-propagation neural network to assist in read-across

Journal of Cheminformatics, 2017
Background CPANNatNIC is software for development of counter-propagation artificial neural network models. Besides the interface for training of a new neural network it also provides an interface for visualisation of the results which was developed to ...
Viktor Drgan, Špela Župerl, Marjan Vračko, Claudia Ileana Cappelli, Marjana Novič   +4 more
doaj   +1 more source

Cheminformatics

Communications of the ACM, 2012
Open-source chemistry software and molecular databases broaden the research horizons of drug discovery.
Jörg K. Wegner, Aaron D. Sterling, Rajarshi Guha, Andreas Bender 0002, Jean-Loup Faulon, Janna Hastings, Noel M. O'Boyle, John P. Overington, Herman van Vlijmen, Egon L. Willighagen   +9 more
openaire   +3 more sources

Computational Approaches for Revealing the Structure of Membrane Transporters: Case Study on Bilitranslocase

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, A. Roy Choudhury, Marjana Novič   +2 more
doaj   +1 more source

Ecotoxicological Evaluation of Bisphenol A and Alternatives: A Comprehensive In Silico Modelling Approach

Journal of Xenobiotics, 2023
Bisphenol A (BPA), a compound widely used in industrial applications, has raised concerns due to its environmental impact. As a key component in the manufacture of polycarbonate plastics and epoxy resins used in many consumer products, concerns about ...
Liadys Mora Lagares, Marjan Vračko
doaj   +1 more source

QSPR modeling of octanol-water partition coefficient and organic carbon normalized sorption coefficient of diverse organic chemicals using Extended Topochemical Atom (ETA) indices

Ecotoxicology and Environmental Safety, 2021
Octanol-water partition coefficient (logKow) and soil organic carbon content normalized sorption coefficient (logKoc) values are two important physicochemical properties in the context of bioaccumulation and environmental fate of organic compounds and ...
Sapna Kumari Pandey, Kunal Roy
doaj   +1 more source

Milestones in cheminformatics. [PDF]

J Cheminform
Martinez-Mayorga K, Medina-Franco JL.
europepmc   +3 more sources

Ensemble Methods for Classification in Cheminformatics [PDF]

Journal of Chemical Information and Computer Sciences, 2004
We describe the application of ensemble methods to binary classification problems on two pharmaceutical compound data sets. Several variants of single and ensembles models of k-nearest neighbors classifiers, support vector machines (SVMs), and single ridge regression models are compared. All methods exhibit robust classification even when more features
Merkwirth, C., Mauser, H., Schulz-Gasch, T., Roche, O., Stahl, M., Lengauer, T.   +5 more
openaire   +3 more sources

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, Nikola Minovski, Marjana Novič   +2 more
doaj   +1 more source

KNIME Workflows for CADD and Cheminformatics

, 2020
Free KNIME Workflows for QSAR, cheminformatics, file format conversion, molecular docking and CADD Download the workflow and load it to KNIME platform, if connected to internet KNIME will request to install the missing nodes from the node ...
Girinath G. Pillai
core   +1 more source