Results 21 to 30 of about 24,906 (269)
SERS Cheminformatics: Opportunities for Data-Driven Discovery and Applications. [PDF]
ACS Cent SciSurface-enhanced Raman scattering (SERS) is a powerful analytical technique offering ultrasensitive, nondestructive molecular fingerprinting. However, challenges such as spectral overlap, noise, and signal variability, especially in complex mixtures ...
Tan EX +5 more
europepmc +2 more sources
, 2020 Few decisions are more important in a software project than programming language. The choice often boils down to four factors: maturity; libraries; platforms; and tooling. For well-established languages, the choice is sometimes easy: JavaScript for client-side web development; Python for machine learning and numerical analysis; C/C++ for embedded ...
Richard L. Apodaca
openalex +2 more sources
Chemoinformatics p0wned by cheminformatics...
, 2008 Noel had a 40 people vote over chemoinformatics versus cheminformatics. What do you think?
Egon Willighagen
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Fifteen years of ChEMBL and its role in cheminformatics and drug discovery. [PDF]
J CheminformIn October 2024 we celebrated the 15th anniversary of the first launch of ChEMBL, Europe’s most impactful, open-access drug discovery database, hosted by EMBL’s European Bioinformatics Institute (EMBL-EBI).
Zdrazil B.
europepmc +2 more sources
Cheminformatics and artificial intelligence for accelerating agrochemical discovery
Frontiers in Chemistry, 2023 The global cost-benefit analysis of pesticide use during the last 30 years has been characterized by a significant increase during the period from 1990 to 2007 followed by a decline.
Yannick Djoumbou-Feunang +12 more
semanticscholar +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 +4 more
doaj +1 more source
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
Three pillars for ensuring public access and integrity of chemical databases powering cheminformatics. [PDF]
J CheminformWilliams AJ, Richard AM.
europepmc +2 more sources
Cheminformatics Research at the Unilever Centre for Molecular Science Informatics Cambridge. [PDF]
, 2015 The Centre for Molecular Informatics, formerly Unilever Centre for Molecular Science Informatics (UCMSI), at the University of Cambridge is a world-leading driving force in the field of cheminformatics.
core +2 more sources